MMsINC Database Search


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MMsINC code: MMs02498528

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc(c2nc3c(cc2c1)cccc3)C(=O)NCCN(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8439 kcal/mol

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

Topological Properties
Globularity: 0.0156076	Sterimol/B1: 2.35622	Sterimol/B2: 3.70496	Sterimol/B3: 3.83925
Sterimol/B4: 8.70379	Sterimol/L: 17.6232

Surface and Volume Properties
Accessible surface: 587.283	Positive charged surface: 363.428	Negative charged surface: 211.942	Volume: 311
Hydrophobic surface: 527.103	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

MMs02498529
NCID-ZINC05808492