MMsINC Database Search


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MMsINC code: MMs03622623

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

OC12C(CCCC1)CN(CC2)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H27NO2/c25-22(24-16-15-23(26)14-8-7-13-20(23)17-24)21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-21,26H,7-8,13-17H2/t20-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.479 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -4.62272	SlogP: 3.9721	Reactive groups: 0

Topological Properties
Globularity: 0.137183	Sterimol/B1: 2.10019	Sterimol/B2: 3.81244	Sterimol/B3: 4.4082
Sterimol/B4: 8.9019	Sterimol/L: 15.6282

Surface and Volume Properties
Accessible surface: 599.594	Positive charged surface: 401.712	Negative charged surface: 197.882	Volume: 359.625
Hydrophobic surface: 552.538	Hydrophilic surface: 47.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.