MMsINC Database Search


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MMsINC code: MMs02701444

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccccc1CN1C2(N(CC1=O)c1c(cccc1)C2(C)C)C

InChI:

InChI=1/C20H21ClN2O/c1-19(2)15-9-5-7-11-17(15)22-13-18(24)23(20(19,22)3)12-14-8-4-6-10-16(14)21/h4-11H,12-13H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.378 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.00048	SlogP: 4.4626	Reactive groups: 0

Topological Properties
Globularity: 0.248812	Sterimol/B1: 2.87805	Sterimol/B2: 3.86726	Sterimol/B3: 5.40377
Sterimol/B4: 5.51469	Sterimol/L: 13.5343

Surface and Volume Properties
Accessible surface: 508.92	Positive charged surface: 293.989	Negative charged surface: 214.932	Volume: 320.625
Hydrophobic surface: 430.549	Hydrophilic surface: 78.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.