MMsINC Database Search


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MMsINC code: MMs03588192

Type: Neutral
Formula: C₁₈H₂₁ClN₄

SMILES:

Clc1cc(ccc1)Cn1c2ncc(N)c(c2nc1CCCC)C

InChI:

InChI=1/C18H21ClN4/c1-3-4-8-16-22-17-12(2)15(20)10-21-18(17)23(16)11-13-6-5-7-14(19)9-13/h5-7,9-10H,3-4,8,11,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9711 kcal/mol

Physical Properties
Molecular Weight: 328.847 g/mol	logS: -5.28555	SlogP: 4.63259	Reactive groups: 0

Topological Properties
Globularity: 0.116902	Sterimol/B1: 2.50188	Sterimol/B2: 2.93158	Sterimol/B3: 4.56111
Sterimol/B4: 10.2566	Sterimol/L: 14.7361

Surface and Volume Properties
Accessible surface: 589.877	Positive charged surface: 377.858	Negative charged surface: 212.019	Volume: 322.5
Hydrophobic surface: 481.757	Hydrophilic surface: 108.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.