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MMsINC code: MMs00632272

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17N3O/c25-20-12-15(21-22-17-9-3-4-10-18(17)23-21)13-24(20)19-11-5-7-14-6-1-2-8-16(14)19/h1-11,15H,12-13H2,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0877 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.34507	SlogP: 4.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0711062	Sterimol/B1: 2.9483	Sterimol/B2: 2.94939	Sterimol/B3: 4.89411
Sterimol/B4: 6.96796	Sterimol/L: 17.2112

Surface and Volume Properties
Accessible surface: 581.627	Positive charged surface: 318.82	Negative charged surface: 253.437	Volume: 315.75
Hydrophobic surface: 505.988	Hydrophilic surface: 75.639

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.