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MMsINC code: MMs01066955

Type: Neutral
Formula: C₂₀H₂₅ClN₄O

SMILES:

Clc1ccccc1-n1ncc(C(=O)N2CCCCC2)c1C1CCNCC1

InChI:

InChI=1/C20H25ClN4O/c21-17-6-2-3-7-18(17)25-19(15-8-10-22-11-9-15)16(14-23-25)20(26)24-12-4-1-5-13-24/h2-3,6-7,14-15,22H,1,4-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=265.008 kcal/mol

Physical Properties
Molecular Weight: 372.9 g/mol	logS: -3.4492	SlogP: 3.6188	Reactive groups: 0

Topological Properties
Globularity: 0.112617	Sterimol/B1: 3.25411	Sterimol/B2: 4.42089	Sterimol/B3: 5.38629
Sterimol/B4: 5.87329	Sterimol/L: 15.1171

Surface and Volume Properties
Accessible surface: 578.711	Positive charged surface: 398.245	Negative charged surface: 180.466	Volume: 351.375
Hydrophobic surface: 531.608	Hydrophilic surface: 47.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.