MMsINC Database Search


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MMsINC code: MMs02041600

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccccc1CNC(=O)CN1CCN(CC)C(=O)C1=O

InChI:

InChI=1/C15H18ClN3O3/c1-2-18-7-8-19(15(22)14(18)21)10-13(20)17-9-11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1015 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -2.87451	SlogP: 0.9133	Reactive groups: 0

Topological Properties
Globularity: 0.0349573	Sterimol/B1: 2.7713	Sterimol/B2: 3.57505	Sterimol/B3: 3.98589
Sterimol/B4: 4.28986	Sterimol/L: 18.7149

Surface and Volume Properties
Accessible surface: 568.205	Positive charged surface: 343.409	Negative charged surface: 224.797	Volume: 294.875
Hydrophobic surface: 425.887	Hydrophilic surface: 142.318

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: no related molecules available.