MMsINC Database Search


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MMsINC code: MMs00334224

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O(CC)c1cc(ccc1)CNCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6814 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.01273	SlogP: 3.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0707415	Sterimol/B1: 2.60416	Sterimol/B2: 3.49169	Sterimol/B3: 3.64407
Sterimol/B4: 6.60305	Sterimol/L: 16.1652

Surface and Volume Properties
Accessible surface: 518.646	Positive charged surface: 369.695	Negative charged surface: 148.95	Volume: 258.25
Hydrophobic surface: 450.105	Hydrophilic surface: 68.541

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

MMs00334225
ASINEX-ZINC04413456