MMsINC Database Search


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MMsINC code: MMs00647271

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2c(noc2C)-c2ccccc2)ccc1

InChI:

InChI=1/C21H20ClN3O2/c1-15-19(20(23-27-15)16-6-3-2-4-7-16)21(26)25-12-10-24(11-13-25)18-9-5-8-17(22)14-18/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.09 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -5.38482	SlogP: 4.26582	Reactive groups: 0

Topological Properties
Globularity: 0.103658	Sterimol/B1: 2.52314	Sterimol/B2: 4.13979	Sterimol/B3: 4.3422
Sterimol/B4: 8.67031	Sterimol/L: 17.733

Surface and Volume Properties
Accessible surface: 609.974	Positive charged surface: 306.715	Negative charged surface: 303.259	Volume: 355.25
Hydrophobic surface: 547.005	Hydrophilic surface: 62.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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.