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MMsINC code: MMs02680313

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(Nc1cccc(C)c1C)CCn1nnc2c1cccc2

InChI:

InChI=1/C17H18N4O/c1-12-6-5-8-14(13(12)2)18-17(22)10-11-21-16-9-4-3-7-15(16)19-20-21/h3-9H,10-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7164 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.56341	SlogP: 3.34334	Reactive groups: 0

Topological Properties
Globularity: 0.0518211	Sterimol/B1: 3.26047	Sterimol/B2: 3.30744	Sterimol/B3: 4.38316
Sterimol/B4: 5.38003	Sterimol/L: 17.5661

Surface and Volume Properties
Accessible surface: 546.674	Positive charged surface: 310.161	Negative charged surface: 236.513	Volume: 291.875
Hydrophobic surface: 454.99	Hydrophilic surface: 91.684

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.