MMsINC Database Search


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MMsINC code: MMs02301561

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(N(CC)CC)C1Cc2c(N(C1)C)cccc2

InChI:

InChI=1/C15H22N2O/c1-4-17(5-2)15(18)13-10-12-8-6-7-9-14(12)16(3)11-13/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6669 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -1.97364	SlogP: 2.16347	Reactive groups: 0

Topological Properties
Globularity: 0.153111	Sterimol/B1: 2.31699	Sterimol/B2: 4.41567	Sterimol/B3: 5.29845
Sterimol/B4: 6.21706	Sterimol/L: 13.9673

Surface and Volume Properties
Accessible surface: 487.955	Positive charged surface: 350.187	Negative charged surface: 137.767	Volume: 262.25
Hydrophobic surface: 415.585	Hydrophilic surface: 72.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.