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MMsINC code: MMs02471979

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1c2c(nc3c(c2)cccc3)c(cc1)C(=O)NCCN(C)C

InChI:

InChI=1/C18H18ClN3O/c1-22(2)10-9-20-18(23)13-7-8-15(19)14-11-12-5-3-4-6-16(12)21-17(13)14/h3-8,11H,9-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7692 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.59841	SlogP: 3.3328	Reactive groups: 0

Topological Properties
Globularity: 0.01554	Sterimol/B1: 2.35654	Sterimol/B2: 3.76471	Sterimol/B3: 3.83801
Sterimol/B4: 7.87199	Sterimol/L: 17.6157

Surface and Volume Properties
Accessible surface: 583.576	Positive charged surface: 365.451	Negative charged surface: 205.938	Volume: 312.875
Hydrophobic surface: 523.396	Hydrophilic surface: 60.18

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

MMs02471980
NCID-ZINC05541369