MMsINC Database Search


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MMsINC code: MMs00924302

Type: Neutral
Formula: C₂₅H₂₅ClN₄O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)C)c(cc
1)C

InChI:

InChI=1/C25H25ClN4O2/c1-16-8-9-17(26)14-21(16)29-10-12-30(13-11-29)24(31)19-15-27(2)25(32)23-22(19)18-6-4-5-7-20(18)28(23)3/h4-9,14-15H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.599 kcal/mol

Physical Properties
Molecular Weight: 448.954 g/mol	logS: -4.99834	SlogP: 4.27462	Reactive groups: 0

Topological Properties
Globularity: 0.131492	Sterimol/B1: 3.28594	Sterimol/B2: 4.23903	Sterimol/B3: 5.3557
Sterimol/B4: 8.60819	Sterimol/L: 16.1543

Surface and Volume Properties
Accessible surface: 694.326	Positive charged surface: 429.031	Negative charged surface: 261.587	Volume: 421.25
Hydrophobic surface: 622.039	Hydrophilic surface: 72.287

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.