MMsINC Database Search


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MMsINC code: MMs00289776

Type: Neutral
Formula: C₁₅H₂₁ClN₄O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NCCN1CCNCC1

InChI:

InChI=1/C15H21ClN4O2/c16-13-3-1-12(2-4-13)11-19-15(22)14(21)18-7-10-20-8-5-17-6-9-20/h1-4,17H,5-11H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7462 kcal/mol

Physical Properties
Molecular Weight: 324.812 g/mol	logS: -2.25154	SlogP: 0.244	Reactive groups: 0

Topological Properties
Globularity: 0.0333888	Sterimol/B1: 2.44663	Sterimol/B2: 3.62208	Sterimol/B3: 4.38107
Sterimol/B4: 4.90531	Sterimol/L: 20.2008

Surface and Volume Properties
Accessible surface: 602.366	Positive charged surface: 405.892	Negative charged surface: 196.474	Volume: 303.375
Hydrophobic surface: 461.614	Hydrophilic surface: 140.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00289777
ASINEX-ZINC03671384