MMsINC Database Search


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MMsINC code: MMs00786233

Type: Neutral
Formula: C₂₀H₂₅ClN₄O₂

SMILES:

Clc1ccc(NC(=O)NCCN2CCN(CC2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H25ClN4O2/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-22-20(26)23-17-4-2-16(21)3-5-17/h2-9H,10-15H2,1H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.342 kcal/mol

Physical Properties
Molecular Weight: 388.899 g/mol	logS: -3.98134	SlogP: 3.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0272251	Sterimol/B1: 2.42522	Sterimol/B2: 3.80961	Sterimol/B3: 4.82523
Sterimol/B4: 5.31018	Sterimol/L: 23.8121

Surface and Volume Properties
Accessible surface: 688.763	Positive charged surface: 461.39	Negative charged surface: 227.374	Volume: 371.25
Hydrophobic surface: 599.092	Hydrophilic surface: 89.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00786234
CHEMBRIDGE-ZINC04759822