MMsINC Database Search


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MMsINC code: MMs03419502

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(NCc1ccccc1)CCC(=O)NNC(=O)CC

InChI:

InChI=1/C14H19N3O3/c1-2-12(18)16-17-14(20)9-8-13(19)15-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,19)(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9629 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -1.96104	SlogP: 0.9068	Reactive groups: 0

Topological Properties
Globularity: 0.0283627	Sterimol/B1: 3.13993	Sterimol/B2: 3.61897	Sterimol/B3: 3.62034
Sterimol/B4: 3.85579	Sterimol/L: 20.4832

Surface and Volume Properties
Accessible surface: 571.995	Positive charged surface: 367.732	Negative charged surface: 204.263	Volume: 271.625
Hydrophobic surface: 390.586	Hydrophilic surface: 181.409

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.