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MMsINC code: MMs01067679

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NC1CCCN(C1)CC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H23N3O/c1-2-20-9-5-6-14(12-20)19-17(21)10-13-11-18-16-8-4-3-7-15(13)16/h3-4,7-8,11,14,18H,2,5-6,9-10,12H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8324 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.65986	SlogP: 2.31087	Reactive groups: 0

Topological Properties
Globularity: 0.0519041	Sterimol/B1: 2.48928	Sterimol/B2: 4.32415	Sterimol/B3: 4.44292
Sterimol/B4: 4.90138	Sterimol/L: 17.2395

Surface and Volume Properties
Accessible surface: 560.362	Positive charged surface: 399.995	Negative charged surface: 157.129	Volume: 296.875
Hydrophobic surface: 453.967	Hydrophilic surface: 106.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01067680
CHEMDIV-ZINC06946987