MMsINC Database Search


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MMsINC code: MMs00978983

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H21ClN2O/c1-2-14-5-7-15(8-6-14)19-22-13-3-4-18(22)20(24)23(19)17-11-9-16(21)10-12-17/h5-12,18-19H,2-4,13H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5046 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.45215	SlogP: 4.50767	Reactive groups: 0

Topological Properties
Globularity: 0.153812	Sterimol/B1: 2.70876	Sterimol/B2: 4.74774	Sterimol/B3: 5.2464
Sterimol/B4: 8.27216	Sterimol/L: 13.6328

Surface and Volume Properties
Accessible surface: 579.609	Positive charged surface: 333.166	Negative charged surface: 246.443	Volume: 328.75
Hydrophobic surface: 530.494	Hydrophilic surface: 49.115

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.