MMsINC Database Search


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MMsINC code: MMs01382554

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1N(CCCCC#N)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O2/c1-12-6-8-13(9-7-12)16(2)14(20)19(15(21)18-16)11-5-3-4-10-17/h6-9H,3-5,11H2,1-2H3,(H,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4032 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.26635	SlogP: 2.7674	Reactive groups: 0

Topological Properties
Globularity: 0.10035	Sterimol/B1: 2.28361	Sterimol/B2: 3.74438	Sterimol/B3: 3.91314
Sterimol/B4: 7.97815	Sterimol/L: 16.3067

Surface and Volume Properties
Accessible surface: 546.44	Positive charged surface: 338.089	Negative charged surface: 208.35	Volume: 283.625
Hydrophobic surface: 368.18	Hydrophilic surface: 178.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.