MMsINC Database Search


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MMsINC code: MMs00578897

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)c2c(NC1=O)cccc2

InChI:

InChI=1/C19H17N3O2/c1-24-11-6-7-15-13(10-11)12-8-9-20-19(17(12)21-15)14-4-2-3-5-16(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0019 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.92128	SlogP: 2.82937	Reactive groups: 0

Topological Properties
Globularity: 0.101185	Sterimol/B1: 3.69556	Sterimol/B2: 4.04886	Sterimol/B3: 4.19594
Sterimol/B4: 6.35528	Sterimol/L: 15.64

Surface and Volume Properties
Accessible surface: 538.613	Positive charged surface: 361.59	Negative charged surface: 170.365	Volume: 298.375
Hydrophobic surface: 431.766	Hydrophilic surface: 106.847

Pharmacophoric Properties
Hydrogen bond donors: 3	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.