MMsINC Database Search


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MMsINC code: MMs03027418

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(N1CCN(CC1)CCc1ccccc1)CC

InChI:

InChI=1/C15H22N2O/c1-2-15(18)17-12-10-16(11-13-17)9-8-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0053 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -1.74235	SlogP: 1.78327	Reactive groups: 0

Topological Properties
Globularity: 0.0480759	Sterimol/B1: 2.7618	Sterimol/B2: 2.97324	Sterimol/B3: 3.94207
Sterimol/B4: 5.02834	Sterimol/L: 16.9085

Surface and Volume Properties
Accessible surface: 509.87	Positive charged surface: 371.349	Negative charged surface: 138.521	Volume: 267.25
Hydrophobic surface: 456.578	Hydrophilic surface: 53.292

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03027419
PUBCHEM-ZINC03630943