MMsINC Database Search


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MMsINC code: MMs00572670

Type: Neutral
Formula: C₂₀H₂₇ClN₂O₂

SMILES:

Clc1ccc(cc1)COCCNC(=O)NC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27ClN2O2/c21-18-3-1-14(2-4-18)13-25-6-5-22-19(24)23-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-13H2,(H2,22,23,24)/t15-,16+,17-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5741 kcal/mol

Physical Properties
Molecular Weight: 362.901 g/mol	logS: -5.07564	SlogP: 4.391	Reactive groups: 1

Topological Properties
Globularity: 0.071669	Sterimol/B1: 3.04635	Sterimol/B2: 4.74944	Sterimol/B3: 5.08582
Sterimol/B4: 5.83425	Sterimol/L: 17.5284

Surface and Volume Properties
Accessible surface: 639.509	Positive charged surface: 443.565	Negative charged surface: 195.943	Volume: 351.625
Hydrophobic surface: 580.632	Hydrophilic surface: 58.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.