MMsINC Database Search


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MMsINC code: MMs00910997

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1cc2c(N(CC(=O)NCCCC)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C21H22ClN3O2/c1-2-3-11-23-19(26)14-25-18-10-9-16(22)12-17(18)21(24-13-20(25)27)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.981 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -5.74846	SlogP: 3.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0613016	Sterimol/B1: 3.10594	Sterimol/B2: 4.83228	Sterimol/B3: 4.96993
Sterimol/B4: 6.17195	Sterimol/L: 19.8417

Surface and Volume Properties
Accessible surface: 656.704	Positive charged surface: 390.598	Negative charged surface: 266.106	Volume: 362.875
Hydrophobic surface: 547.845	Hydrophilic surface: 108.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.