MMsINC Database Search


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MMsINC code: MMs00334358

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O(CC)c1ccccc1CNCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0542 kcal/mol

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

Topological Properties
Globularity: 0.105023	Sterimol/B1: 2.29535	Sterimol/B2: 3.23639	Sterimol/B3: 3.5272
Sterimol/B4: 8.74516	Sterimol/L: 13.3164

Surface and Volume Properties
Accessible surface: 504.169	Positive charged surface: 358.937	Negative charged surface: 145.232	Volume: 254.875
Hydrophobic surface: 443.707	Hydrophilic surface: 60.462

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

MMs00334359
ASINEX-ZINC04413588