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MMsINC code: MMs03133616

Type: Neutral
Formula: C₁₅H₂₃N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)Cc1ccccc1

InChI:

InChI=1/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2766 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -1.57635	SlogP: 0.25477	Reactive groups: 0

Topological Properties
Globularity: 0.0800697	Sterimol/B1: 2.37805	Sterimol/B2: 2.96373	Sterimol/B3: 3.74428
Sterimol/B4: 9.0762	Sterimol/L: 15.0743

Surface and Volume Properties
Accessible surface: 559.323	Positive charged surface: 384.358	Negative charged surface: 174.965	Volume: 293.375
Hydrophobic surface: 324.267	Hydrophilic surface: 235.056

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03133617
PUBCHEM-ZINC04556746