MMsINC Database Search


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MMsINC code: MMs00724692

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(C)c1cc2c3c(n(c2cc1)CC(C)C)cccc3

InChI:

InChI=1/C18H19NO/c1-12(2)11-19-17-7-5-4-6-15(17)16-10-14(13(3)20)8-9-18(16)19/h4-10,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6521 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.45849	SlogP: 4.9195	Reactive groups: 0

Topological Properties
Globularity: 0.0576035	Sterimol/B1: 2.35994	Sterimol/B2: 3.10359	Sterimol/B3: 3.46067
Sterimol/B4: 8.80901	Sterimol/L: 13.871

Surface and Volume Properties
Accessible surface: 503.441	Positive charged surface: 288.921	Negative charged surface: 203.947	Volume: 275.875
Hydrophobic surface: 424.393	Hydrophilic surface: 79.048

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.