MMsINC Database Search


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MMsINC code: MMs03826820

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CNCCc1ccccc1

InChI:

InChI=1/C18H18ClN3/c19-17-8-6-15(7-9-17)18-16(13-21-22-18)12-20-11-10-14-4-2-1-3-5-14/h1-9,13,20H,10-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2768 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -4.52026	SlogP: 4.32877	Reactive groups: 0

Topological Properties
Globularity: 0.0385159	Sterimol/B1: 2.54532	Sterimol/B2: 3.56214	Sterimol/B3: 6.20292
Sterimol/B4: 6.36196	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 568.087	Positive charged surface: 313.448	Negative charged surface: 254.64	Volume: 307.75
Hydrophobic surface: 488.83	Hydrophilic surface: 79.257

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03826821
PUBCHEM-ZINC06622712