MMsINC Database Search


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MMsINC code: MMs02161645

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C1N(c2c(cccc2)C(C)=C1C)CCCC

InChI:

InChI=1/C15H19NO/c1-4-5-10-16-14-9-7-6-8-13(14)11(2)12(3)15(16)17/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2661 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.50075	SlogP: 3.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0738115	Sterimol/B1: 2.13198	Sterimol/B2: 4.21431	Sterimol/B3: 4.72527
Sterimol/B4: 6.11793	Sterimol/L: 13.4378

Surface and Volume Properties
Accessible surface: 471.115	Positive charged surface: 301.97	Negative charged surface: 169.144	Volume: 245.75
Hydrophobic surface: 420.253	Hydrophilic surface: 50.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.