MMsINC Database Search


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MMsINC code: MMs00334441

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O(CC)c1cc(ccc1)CNCc1ncccc1

InChI:

InChI=1/C15H18N2O/c1-2-18-15-8-5-6-13(10-15)11-16-12-14-7-3-4-9-17-14/h3-10,16H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3336 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.16565	SlogP: 3.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0770374	Sterimol/B1: 2.46235	Sterimol/B2: 3.63455	Sterimol/B3: 3.76896
Sterimol/B4: 6.67136	Sterimol/L: 16.167

Surface and Volume Properties
Accessible surface: 523.149	Positive charged surface: 365.058	Negative charged surface: 158.091	Volume: 259.25
Hydrophobic surface: 457.377	Hydrophilic surface: 65.772

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

MMs00334442
ASINEX-ZINC04413652