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MMsINC code: MMs02008608

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cccc2)Cc1ccccc1

InChI:

InChI=1/C18H17N3O/c22-17-10-14(12-21(17)11-13-6-2-1-3-7-13)18-19-15-8-4-5-9-16(15)20-18/h1-9,14H,10-12H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6616 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.41123	SlogP: 3.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0518538	Sterimol/B1: 2.96546	Sterimol/B2: 3.20267	Sterimol/B3: 4.4509
Sterimol/B4: 5.96825	Sterimol/L: 16.7417

Surface and Volume Properties
Accessible surface: 540.572	Positive charged surface: 322.248	Negative charged surface: 218.324	Volume: 287.875
Hydrophobic surface: 456.288	Hydrophilic surface: 84.284

Pharmacophoric Properties
Hydrogen bond donors: 2	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.