MMsINC Database Search


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MMsINC code: MMs03483351

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NC1CCCC1)Cc1ccccc1

InChI:

InChI=1/C15H20N2O3/c18-14(19)13(10-11-6-2-1-3-7-11)17-15(20)16-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8066 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -2.64591	SlogP: 0.58937	Reactive groups: 1

Topological Properties
Globularity: 0.124732	Sterimol/B1: 2.53983	Sterimol/B2: 3.499	Sterimol/B3: 3.74114
Sterimol/B4: 8.73249	Sterimol/L: 13.0608

Surface and Volume Properties
Accessible surface: 518.196	Positive charged surface: 326.779	Negative charged surface: 191.417	Volume: 270.75
Hydrophobic surface: 400.602	Hydrophilic surface: 117.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03483350
PUBCHEM-ZINC05999277