MMsINC Database Search


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MMsINC code: MMs02224890

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O(C)c1cc(ccc1)CC1c2c(Nc3c1cccc3)cccc2

InChI:

InChI=1/C21H19NO/c1-23-16-8-6-7-15(13-16)14-19-17-9-2-4-11-20(17)22-21-12-5-3-10-18(19)21/h2-13,19,22H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.067 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.23039	SlogP: 5.12677	Reactive groups: 0

Topological Properties
Globularity: 0.0582634	Sterimol/B1: 2.55281	Sterimol/B2: 3.86885	Sterimol/B3: 3.87125
Sterimol/B4: 7.83926	Sterimol/L: 15.2495

Surface and Volume Properties
Accessible surface: 539.521	Positive charged surface: 345.724	Negative charged surface: 193.797	Volume: 305.5
Hydrophobic surface: 511.224	Hydrophilic surface: 28.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.