MMsINC Database Search


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MMsINC code: MMs02254537

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O(c1c2CCCCc2nc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO/c1-14-10-12-15(13-11-14)22-20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0013 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.31886	SlogP: 5.21426	Reactive groups: 0

Topological Properties
Globularity: 0.143539	Sterimol/B1: 2.53157	Sterimol/B2: 5.0088	Sterimol/B3: 5.36657
Sterimol/B4: 7.27871	Sterimol/L: 13.4538

Surface and Volume Properties
Accessible surface: 534.781	Positive charged surface: 338.912	Negative charged surface: 193.027	Volume: 295.125
Hydrophobic surface: 519.296	Hydrophilic surface: 15.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.