MMsINC Database Search


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MMsINC code: MMs02551218

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(N)N1CCC(CC1)CCCc1ccccc1

InChI:

InChI=1/C15H22N2O/c16-15(18)17-11-9-14(10-12-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6702 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.4063	SlogP: 2.79997	Reactive groups: 0

Topological Properties
Globularity: 0.061104	Sterimol/B1: 2.84367	Sterimol/B2: 2.97471	Sterimol/B3: 4.00651
Sterimol/B4: 5.30336	Sterimol/L: 15.9347

Surface and Volume Properties
Accessible surface: 509.136	Positive charged surface: 356.666	Negative charged surface: 152.47	Volume: 261.5
Hydrophobic surface: 408.685	Hydrophilic surface: 100.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.