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MMsINC code: MMs01894602

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(CN1CCN(CC1)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H21N3O/c1-2-18-7-9-19(10-8-18)12-16(20)14-11-17-15-6-4-3-5-13(14)15/h3-6,11,17H,2,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1808 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.25152	SlogP: 1.9881	Reactive groups: 0

Topological Properties
Globularity: 0.0358156	Sterimol/B1: 2.39471	Sterimol/B2: 3.3016	Sterimol/B3: 4.25312
Sterimol/B4: 5.57628	Sterimol/L: 16.8631

Surface and Volume Properties
Accessible surface: 524.07	Positive charged surface: 374.44	Negative charged surface: 144.174	Volume: 278.75
Hydrophobic surface: 432.053	Hydrophilic surface: 92.017

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

MMs01894603
IBS-ZINC04807557