MMsINC Database Search


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MMsINC code: MMs00956399

Type: Neutral
Formula: C₂₂H₂₉ClN₄O

SMILES:

Clc1ccc(NC(=O)NCCCN2CCN(CC2)c2cc(ccc2C)C)cc1

InChI:

InChI=1/C22H29ClN4O/c1-17-4-5-18(2)21(16-17)27-14-12-26(13-15-27)11-3-10-24-22(28)25-20-8-6-19(23)7-9-20/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.481 kcal/mol

Physical Properties
Molecular Weight: 400.954 g/mol	logS: -4.76712	SlogP: 4.29064	Reactive groups: 0

Topological Properties
Globularity: 0.0400147	Sterimol/B1: 2.29992	Sterimol/B2: 3.05983	Sterimol/B3: 4.86811
Sterimol/B4: 7.33437	Sterimol/L: 23.8191

Surface and Volume Properties
Accessible surface: 731.763	Positive charged surface: 482.126	Negative charged surface: 249.637	Volume: 399.25
Hydrophobic surface: 653.997	Hydrophilic surface: 77.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00956400
CHEMDIV-ZINC04791791