MMsINC Database Search


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MMsINC code: MMs01196108

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O1CCCC1C(=O)N(Cc1ccccc1)C(CCc1ccccc1)C

InChI:

InChI=1/C22H27NO2/c1-18(14-15-19-9-4-2-5-10-19)23(17-20-11-6-3-7-12-20)22(24)21-13-8-16-25-21/h2-7,9-12,18,21H,8,13-17H2,1H3/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.838 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.47839	SlogP: 4.48187	Reactive groups: 0

Topological Properties
Globularity: 0.334747	Sterimol/B1: 2.1653	Sterimol/B2: 2.23571	Sterimol/B3: 7.87956
Sterimol/B4: 8.19033	Sterimol/L: 14.8917

Surface and Volume Properties
Accessible surface: 592.101	Positive charged surface: 385.966	Negative charged surface: 206.135	Volume: 354.5
Hydrophobic surface: 541.751	Hydrophilic surface: 50.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.