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AURORAFEINCHEMIE-ZINC04086890
MMsINC code: MMs00468270
Type:
Ionized
Formula:
C
2
3
H
3
2
NO
2
+
SMILES:
O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]C(C)c2ccccc2)C1=O
InChI:
InChI=1/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,16,18-21,24H,1,7-8,11-14H2,2-3H3/p+1/t16-,18+,19+,20-,21+,23+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=58.2225 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 354.514 g/mol
logS: -5.2258
SlogP: 3.7207
Reactive groups: 0
Topological Properties
Globularity: 0.0661836
Sterimol/B1: 2.05121
Sterimol/B2: 3.26365
Sterimol/B3: 4.50258
Sterimol/B4: 7.34068
Sterimol/L: 18.608
Surface and Volume Properties
Accessible surface: 626.209
Positive charged surface: 435.061
Negative charged surface: 191.148
Volume: 377.375
Hydrophobic surface: 510.709
Hydrophilic surface: 115.5
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 1
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs00468269
AURORAFEINCHEMIE-ZINC04086890