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MMsINC code: MMs03778327

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1ccccc1)C(Cc1ccc(cc1)CC)c1[nH]nnn1

InChI:

InChI=1/C18H19N5O/c1-2-13-8-10-14(11-9-13)12-16(17-20-22-23-21-17)18(24)19-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,19,24)(H,20,21,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8023 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.89181	SlogP: 2.72704	Reactive groups: 0

Topological Properties
Globularity: 0.0354518	Sterimol/B1: 2.98857	Sterimol/B2: 3.49068	Sterimol/B3: 3.52777
Sterimol/B4: 6.16655	Sterimol/L: 18.7686

Surface and Volume Properties
Accessible surface: 584.308	Positive charged surface: 318.674	Negative charged surface: 234.783	Volume: 311
Hydrophobic surface: 463.742	Hydrophilic surface: 120.566

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03778328
PUBCHEM-ZINC06519661