MMsINC Database Search


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MMsINC code: MMs03753467

Type: Neutral
Formula: C₁₅H₁₈ClN₃O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCN1CCCC1

InChI:

InChI=1/C15H18ClN3O/c16-12-3-4-13-11(9-12)10-14(18-13)15(20)17-5-8-19-6-1-2-7-19/h3-4,9-10,18H,1-2,5-8H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3433 kcal/mol

Physical Properties
Molecular Weight: 291.782 g/mol	logS: -3.15839	SlogP: 2.6469	Reactive groups: 0

Topological Properties
Globularity: 0.0217894	Sterimol/B1: 2.78143	Sterimol/B2: 2.8902	Sterimol/B3: 3.42932
Sterimol/B4: 5.48243	Sterimol/L: 18.7177

Surface and Volume Properties
Accessible surface: 547.476	Positive charged surface: 333.457	Negative charged surface: 208.208	Volume: 277.5
Hydrophobic surface: 474.369	Hydrophilic surface: 73.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03753468
PUBCHEM-ZINC06473315