MMsINC Database Search


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MMsINC code: MMs03139059

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(NCCc1ccccc1)CCC(=O)NCC(=O)N

InChI:

InChI=1/C14H19N3O3/c15-12(18)10-17-14(20)7-6-13(19)16-9-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,15,18)(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2221 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -1.80745	SlogP: -0.27303	Reactive groups: 0

Topological Properties
Globularity: 0.0297015	Sterimol/B1: 2.79793	Sterimol/B2: 3.61698	Sterimol/B3: 3.62135
Sterimol/B4: 4.16807	Sterimol/L: 20.4202

Surface and Volume Properties
Accessible surface: 562.408	Positive charged surface: 377.607	Negative charged surface: 184.801	Volume: 271.125
Hydrophobic surface: 351.849	Hydrophilic surface: 210.559

Pharmacophoric Properties
Hydrogen bond donors: 3	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.