MMsINC Database Search


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MMsINC code: MMs01256601

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1cc(ccc1)CNC(=O)CN1C(=O)C2(NC1=O)CCCC2

InChI:

InChI=1/C16H18ClN3O3/c17-12-5-3-4-11(8-12)9-18-13(21)10-20-14(22)16(19-15(20)23)6-1-2-7-16/h3-5,8H,1-2,6-7,9-10H2,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8982 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.66517	SlogP: 2.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0478522	Sterimol/B1: 2.39771	Sterimol/B2: 2.92905	Sterimol/B3: 3.96423
Sterimol/B4: 6.23785	Sterimol/L: 17.7077

Surface and Volume Properties
Accessible surface: 580.27	Positive charged surface: 333.47	Negative charged surface: 246.8	Volume: 302
Hydrophobic surface: 439.686	Hydrophilic surface: 140.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.