MMsINC Database Search


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MMsINC code: MMs01683753

Type: Neutral
Formula: C₁₅H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN(CC)C(=O)NCCC

InChI:

InChI=1/C15H22ClN3O2/c1-3-9-17-15(21)19(4-2)11-14(20)18-10-12-5-7-13(16)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5497 kcal/mol

Physical Properties
Molecular Weight: 311.813 g/mol	logS: -3.02929	SlogP: 2.6641	Reactive groups: 0

Topological Properties
Globularity: 0.0365526	Sterimol/B1: 2.38163	Sterimol/B2: 3.27399	Sterimol/B3: 3.32568
Sterimol/B4: 7.50951	Sterimol/L: 19.9212

Surface and Volume Properties
Accessible surface: 605.333	Positive charged surface: 373.164	Negative charged surface: 232.169	Volume: 301.625
Hydrophobic surface: 480.127	Hydrophilic surface: 125.206

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: no related molecules available.