MMsINC Database Search


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MMsINC code: MMs02818967

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

OC(Cc1c2c(ncc1)cccc2)CC(C)C

InChI:

InChI=1/C15H19NO/c1-11(2)9-13(17)10-12-7-8-16-15-6-4-3-5-14(12)15/h3-8,11,13,17H,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9347 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.36533	SlogP: 3.18427	Reactive groups: 0

Topological Properties
Globularity: 0.0786699	Sterimol/B1: 3.18889	Sterimol/B2: 3.34936	Sterimol/B3: 4.59808
Sterimol/B4: 5.08828	Sterimol/L: 13.6999

Surface and Volume Properties
Accessible surface: 466.576	Positive charged surface: 309.841	Negative charged surface: 152.559	Volume: 244.625
Hydrophobic surface: 373.926	Hydrophilic surface: 92.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.