MMsINC Database Search


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MMsINC code: MMs02224694

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

[nH]1c2c(c3CCc4c(-c13)cccc4)c(ccc2C)C

InChI:

InChI=1/C18H17N/c1-11-7-8-12(2)17-16(11)15-10-9-13-5-3-4-6-14(13)18(15)19-17/h3-8,19H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3246 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -5.2367	SlogP: 4.55028	Reactive groups: 0

Topological Properties
Globularity: 0.0255395	Sterimol/B1: 1.969	Sterimol/B2: 2.60309	Sterimol/B3: 3.23463
Sterimol/B4: 7.78204	Sterimol/L: 13.8251

Surface and Volume Properties
Accessible surface: 475.871	Positive charged surface: 285.619	Negative charged surface: 184.965	Volume: 261.25
Hydrophobic surface: 459.027	Hydrophilic surface: 16.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.