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MMsINC code: MMs01232867

Type: Ionized
Formula: C₁₈H₁₆N₃O₂-

SMILES:

O(C)c1ccc(cc1)CC(C#N)(C[O-])c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16N3O2/c1-23-14-8-6-13(7-9-14)10-18(11-19,12-22)17-20-15-4-2-3-5-16(15)21-17/h2-9H,10,12H2,1H3,(H,20,21)/q-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2881 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -3.54665	SlogP: 3.00605	Reactive groups: 0

Topological Properties
Globularity: 0.0456038	Sterimol/B1: 2.48941	Sterimol/B2: 3.94043	Sterimol/B3: 4.60158
Sterimol/B4: 4.70188	Sterimol/L: 18.0795

Surface and Volume Properties
Accessible surface: 551.589	Positive charged surface: 316.723	Negative charged surface: 234.867	Volume: 298.75
Hydrophobic surface: 431.321	Hydrophilic surface: 120.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 1	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:

MMs01232866
ENAMINE-ZINC00545697