MMsINC Database Search


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MMsINC code: MMs02864097

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O(C)C1c2c(cccc2)C(c2nc3c(cc12)cccc3)(C)C

InChI:

InChI=1/C20H19NO/c1-20(2)16-10-6-5-9-14(16)18(22-3)15-12-13-8-4-7-11-17(13)21-19(15)20/h4-12,18H,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.239 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -4.57141	SlogP: 4.7054	Reactive groups: 0

Topological Properties
Globularity: 0.110122	Sterimol/B1: 1.969	Sterimol/B2: 3.30492	Sterimol/B3: 5.23736
Sterimol/B4: 7.11294	Sterimol/L: 14.2812

Surface and Volume Properties
Accessible surface: 519.808	Positive charged surface: 325.829	Negative charged surface: 188.01	Volume: 296
Hydrophobic surface: 472.346	Hydrophilic surface: 47.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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.