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MMsINC code: MMs00377604

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)N1CCN(CC1)CC

InChI:

InChI=1/C14H21N3O/c1-2-16-8-10-17(11-9-16)14(18)15-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9111 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.64018	SlogP: 1.8001	Reactive groups: 0

Topological Properties
Globularity: 0.0737452	Sterimol/B1: 2.1315	Sterimol/B2: 3.08791	Sterimol/B3: 4.05311
Sterimol/B4: 6.66221	Sterimol/L: 14.9934

Surface and Volume Properties
Accessible surface: 509.143	Positive charged surface: 376.784	Negative charged surface: 132.359	Volume: 258.625
Hydrophobic surface: 441.117	Hydrophilic surface: 68.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00377605
ASINEX-ZINC04847585