MMsINC Database Search


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MMsINC code: MMs00570106

Type: Neutral
Formula: C₂₄H₂₆ClN₃O₂

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)c3ccc(OCCCC)cc3)c2cc1

InChI:

InChI=1/C24H26ClN3O2/c1-2-3-16-30-20-7-4-18(5-8-20)24(29)28-14-12-27(13-15-28)23-10-11-26-22-17-19(25)6-9-21(22)23/h4-11,17H,2-3,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.036 kcal/mol

Physical Properties
Molecular Weight: 423.944 g/mol	logS: -5.71302	SlogP: 5.0295	Reactive groups: 0

Topological Properties
Globularity: 0.0654384	Sterimol/B1: 3.64946	Sterimol/B2: 4.47875	Sterimol/B3: 4.96811
Sterimol/B4: 8.07455	Sterimol/L: 21.2004

Surface and Volume Properties
Accessible surface: 728.95	Positive charged surface: 468.125	Negative charged surface: 256.543	Volume: 408
Hydrophobic surface: 635.731	Hydrophilic surface: 93.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.