MMsINC Database Search


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MMsINC code: MMs00453019

Type: Neutral
Formula: C₁₅H₂₃N₃O₃

SMILES:

OC(=O)C(NC(=O)NCCCN(C)C)Cc1ccccc1

InChI:

InChI=1/C15H23N3O3/c1-18(2)10-6-9-16-15(21)17-13(14(19)20)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,19,20)(H2,16,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2625 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -1.5292	SlogP: 0.93317	Reactive groups: 1

Topological Properties
Globularity: 0.0639068	Sterimol/B1: 2.56384	Sterimol/B2: 4.22809	Sterimol/B3: 4.88022
Sterimol/B4: 6.95442	Sterimol/L: 15.7787

Surface and Volume Properties
Accessible surface: 578.366	Positive charged surface: 422.392	Negative charged surface: 155.974	Volume: 296.875
Hydrophobic surface: 442.316	Hydrophilic surface: 136.05

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.