MMsINC Database Search


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MMsINC code: MMs01177490

Type: Neutral
Formula: C₁₅H₂₀ClN₃O₂

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CNCCC)c1C

InChI:

InChI=1/C15H20ClN3O2/c1-3-7-17-8-14(20)18-9-15(21)19(10-18)13-6-4-5-12(16)11(13)2/h4-6,17H,3,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0324 kcal/mol

Physical Properties
Molecular Weight: 309.797 g/mol	logS: -2.59258	SlogP: 1.78072	Reactive groups: 0

Topological Properties
Globularity: 0.0462612	Sterimol/B1: 3.62287	Sterimol/B2: 4.14171	Sterimol/B3: 4.28072
Sterimol/B4: 4.30682	Sterimol/L: 18.6925

Surface and Volume Properties
Accessible surface: 562.478	Positive charged surface: 344.716	Negative charged surface: 217.762	Volume: 293.5
Hydrophobic surface: 439.438	Hydrophilic surface: 123.04

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.