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MMsINC code: MMs02008138

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)CCCC

InChI:

InChI=1/C17H18N4O/c1-2-3-8-16(22)19-14-7-4-6-13(11-14)15-12-21-10-5-9-18-17(21)20-15/h4-7,9-12H,2-3,8H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6466 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.89994	SlogP: 3.8654	Reactive groups: 0

Topological Properties
Globularity: 0.0148088	Sterimol/B1: 2.56935	Sterimol/B2: 3.35201	Sterimol/B3: 3.41358
Sterimol/B4: 8.86609	Sterimol/L: 17.1559

Surface and Volume Properties
Accessible surface: 572.967	Positive charged surface: 377.582	Negative charged surface: 195.385	Volume: 293.75
Hydrophobic surface: 419.325	Hydrophilic surface: 153.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.