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PUBCHEM-ZINC06482691
MMsINC code: MMs03759061
Type:
Ionized
Formula:
C
2
4
H
3
3
N
2
O
3
+
SMILES:
Oc1cc2CCC3C4CC(=O)N(CC[NH+]5CCCC5)C(=O)C4(CCC3c2cc1)C
InChI:
InChI=1/C24H32N2O3/c1-24-9-8-19-18-7-5-17(27)14-16(18)4-6-20(19)21(24)15-22(28)26(23(24)29)13-12-25-10-2-3-11-25/h5,7,14,19-21,27H,2-4,6,8-13,15H2,1H3/p+1/t19-,20-,21+,24+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=65.2158 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 397.539 g/mol
logS: -4.45923
SlogP: 1.89207
Reactive groups: 0
Topological Properties
Globularity: 0.069428
Sterimol/B1: 1.99771
Sterimol/B2: 3.65511
Sterimol/B3: 5.15446
Sterimol/B4: 6.40787
Sterimol/L: 20.1031
Surface and Volume Properties
Accessible surface: 660.028
Positive charged surface: 487.862
Negative charged surface: 172.166
Volume: 399.25
Hydrophobic surface: 521.59
Hydrophilic surface: 138.438
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 1
Chiral centers: 4
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:
MMs03759060
PUBCHEM-ZINC06482691