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MMsINC code: MMs01695314

Type: Neutral
Formula: C₁₈H₂₁ClN₄O₂

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)c2ncccc2)c(OC)cc1

InChI:

InChI=1/C18H21ClN4O2/c1-25-16-6-5-14(19)12-15(16)21-18(24)13-22-8-10-23(11-9-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.169 kcal/mol

Physical Properties
Molecular Weight: 360.845 g/mol	logS: -3.19324	SlogP: 2.5043	Reactive groups: 0

Topological Properties
Globularity: 0.0607937	Sterimol/B1: 2.30705	Sterimol/B2: 2.84092	Sterimol/B3: 5.40097
Sterimol/B4: 7.331	Sterimol/L: 18.5079

Surface and Volume Properties
Accessible surface: 626.437	Positive charged surface: 440.248	Negative charged surface: 186.189	Volume: 335.75
Hydrophobic surface: 563.038	Hydrophilic surface: 63.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01695315
ENAMINE-ZINC06742325