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NCID-ZINC04900321
MMsINC code: MMs02414864
Type:
Ionized
Formula:
C
2
4
H
3
6
NO
2
+
SMILES:
OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C[NH+]1CCCCC1
InChI:
InChI=1/C24H35NO2/c1-23-11-9-20-19-8-6-18(26)15-17(19)5-7-21(20)22(23)10-12-24(23,27)16-25-13-3-2-4-14-25/h6,8,15,20-22,26-27H,2-5,7,9-14,16H2,1H3/p+1/t20-,21+,22+,23-,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)=95.1853 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 370.557 g/mol
logS: -4.84604
SlogP: 3.04817
Reactive groups: 0
Topological Properties
Globularity: 0.140977
Sterimol/B1: 2.92496
Sterimol/B2: 3.26332
Sterimol/B3: 5.9108
Sterimol/B4: 6.8052
Sterimol/L: 16.4018
Surface and Volume Properties
Accessible surface: 599.563
Positive charged surface: 467.895
Negative charged surface: 131.668
Volume: 391.125
Hydrophobic surface: 503.692
Hydrophilic surface: 95.871
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 1
Chiral centers: 5
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:
MMs02414863
NCID-ZINC04900321