MMsINC Database Search


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MMsINC code: MMs00249765

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(NC1CCCc2c1cccc2)c1c2nccnc2ccc1

InChI:

InChI=1/C19H17N3O/c23-19(15-8-4-10-17-18(15)21-12-11-20-17)22-16-9-3-6-13-5-1-2-7-14(13)16/h1-2,4-5,7-8,10-12,16H,3,6,9H2,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.225 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.49897	SlogP: 3.53267	Reactive groups: 0

Topological Properties
Globularity: 0.109236	Sterimol/B1: 2.3314	Sterimol/B2: 2.56198	Sterimol/B3: 5.06143
Sterimol/B4: 6.88142	Sterimol/L: 14.861

Surface and Volume Properties
Accessible surface: 536.355	Positive charged surface: 357.492	Negative charged surface: 178.862	Volume: 296.125
Hydrophobic surface: 476.977	Hydrophilic surface: 59.378

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.