MMsINC Database Search


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MMsINC code: MMs01191201

Type: Neutral
Formula: C₂₂H₂₅ClN₄O

SMILES:

Clc1cc(ccc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)CC(C)C

InChI:

InChI=1/C22H25ClN4O/c1-17(2)11-22(28)27(15-19-6-4-8-24-13-19)16-21-25-9-10-26(21)14-18-5-3-7-20(23)12-18/h3-10,12-13,17H,11,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5298 kcal/mol

Physical Properties
Molecular Weight: 396.922 g/mol	logS: -4.00659	SlogP: 5.3539	Reactive groups: 0

Topological Properties
Globularity: 0.159621	Sterimol/B1: 3.14634	Sterimol/B2: 4.88571	Sterimol/B3: 6.03654
Sterimol/B4: 8.83259	Sterimol/L: 15.4421

Surface and Volume Properties
Accessible surface: 651.254	Positive charged surface: 413.582	Negative charged surface: 237.672	Volume: 389.75
Hydrophobic surface: 541.994	Hydrophilic surface: 109.26

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.