MMsINC Database Search


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MMsINC code: MMs02171424

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCCCC)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C15H20N2O/c1-4-5-6-16-15(18)14-9-12-11(3)7-10(2)8-13(12)17-14/h7-9,17H,4-6H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7959 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.96587	SlogP: 3.31464	Reactive groups: 0

Topological Properties
Globularity: 0.0128526	Sterimol/B1: 2.37523	Sterimol/B2: 2.51284	Sterimol/B3: 3.76313
Sterimol/B4: 5.61778	Sterimol/L: 17.0727

Surface and Volume Properties
Accessible surface: 525.445	Positive charged surface: 344.179	Negative charged surface: 176.128	Volume: 260.875
Hydrophobic surface: 430.969	Hydrophilic surface: 94.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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.