MMsINC Database Search


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MMsINC code: MMs02701386

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1cc2c(N3CC(=O)N(Cc4ccccc4)C3(C)C2(C)C)cc1

InChI:

InChI=1/C20H21ClN2O/c1-19(2)16-11-15(21)9-10-17(16)22-13-18(24)23(20(19,22)3)12-14-7-5-4-6-8-14/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)=163.746 kcal/mol

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

Topological Properties
Globularity: 0.193458	Sterimol/B1: 1.97811	Sterimol/B2: 3.86957	Sterimol/B3: 5.01503
Sterimol/B4: 6.00469	Sterimol/L: 16.1684

Surface and Volume Properties
Accessible surface: 542.116	Positive charged surface: 282.852	Negative charged surface: 259.264	Volume: 328.5
Hydrophobic surface: 451.731	Hydrophilic surface: 90.385

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.