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MMsINC code: MMs02498533

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1c2c(nc3c(c2)cccc3C(=O)NCCN(C)C)ccc1

InChI:

InChI=1/C18H18ClN3O/c1-22(2)10-9-20-18(23)13-6-3-5-12-11-14-15(19)7-4-8-16(14)21-17(12)13/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)=92.5127 kcal/mol

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

Topological Properties
Globularity: 0.0154456	Sterimol/B1: 2.35775	Sterimol/B2: 3.75748	Sterimol/B3: 3.83378
Sterimol/B4: 7.47813	Sterimol/L: 18.2303

Surface and Volume Properties
Accessible surface: 584.217	Positive charged surface: 365.949	Negative charged surface: 206.355	Volume: 313.25
Hydrophobic surface: 524.037	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

MMs02498534
NCID-ZINC05808495