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MMsINC code: MMs02943827

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(NCc1ccccc1)CN1CCCCCC1

InChI:

InChI=1/C15H22N2O/c18-15(13-17-10-6-1-2-7-11-17)16-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6539 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -2.38482	SlogP: 2.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0628351	Sterimol/B1: 3.1182	Sterimol/B2: 3.5372	Sterimol/B3: 3.75442
Sterimol/B4: 4.37064	Sterimol/L: 16.5656

Surface and Volume Properties
Accessible surface: 511.68	Positive charged surface: 373.142	Negative charged surface: 138.538	Volume: 265.125
Hydrophobic surface: 471.36	Hydrophilic surface: 40.32

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

MMs02943828
PUBCHEM-ZINC02860666