MMsINC Database Search


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MMsINC code: MMs00570155

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O=C1N(CC23CC4CC(C2)CC(C3)C4)C(=O)CC1Cc1ccccc1

InChI:

InChI=1/C22H27NO2/c24-20-10-19(9-15-4-2-1-3-5-15)21(25)23(20)14-22-11-16-6-17(12-22)8-18(7-16)13-22/h1-5,16-19H,6-14H2/t16-,17+,18-,19-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1186 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -5.37876	SlogP: 3.82057	Reactive groups: 0

Topological Properties
Globularity: 0.131051	Sterimol/B1: 2.43991	Sterimol/B2: 3.88284	Sterimol/B3: 3.9757
Sterimol/B4: 7.35105	Sterimol/L: 14.7927

Surface and Volume Properties
Accessible surface: 561.604	Positive charged surface: 397.164	Negative charged surface: 164.44	Volume: 337
Hydrophobic surface: 524.259	Hydrophilic surface: 37.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.