MMsINC Database Search


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MMsINC code: MMs01744624

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(NCC(=O)n1nc(cc1C)C)CCc1ccccc1

InChI:

InChI=1/C16H19N3O2/c1-12-10-13(2)19(18-12)16(21)11-17-15(20)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9836 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.61288	SlogP: 1.88911	Reactive groups: 0

Topological Properties
Globularity: 0.033052	Sterimol/B1: 2.33345	Sterimol/B2: 3.61745	Sterimol/B3: 3.6177
Sterimol/B4: 6.71328	Sterimol/L: 18.7751

Surface and Volume Properties
Accessible surface: 570.419	Positive charged surface: 357.436	Negative charged surface: 212.983	Volume: 286.625
Hydrophobic surface: 476.774	Hydrophilic surface: 93.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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.