MMsINC Database Search


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MMsINC code: MMs03177456

Type: Neutral
Formula: C₁₈H₂₁ClN₄

SMILES:

Clc1ccc(cc1)Cn1c2ncc(N)c(c2nc1CCCC)C

InChI:

InChI=1/C18H21ClN4/c1-3-4-5-16-22-17-12(2)15(20)10-21-18(17)23(16)11-13-6-8-14(19)9-7-13/h6-10H,3-5,11,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0012 kcal/mol

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

Topological Properties
Globularity: 0.119712	Sterimol/B1: 2.48927	Sterimol/B2: 2.98781	Sterimol/B3: 4.55247
Sterimol/B4: 11.1813	Sterimol/L: 14.6913

Surface and Volume Properties
Accessible surface: 586.474	Positive charged surface: 378.263	Negative charged surface: 208.211	Volume: 323.75
Hydrophobic surface: 483.134	Hydrophilic surface: 103.34

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.