MMsINC Database Search


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MMsINC code: MMs00574597

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H19NO/c1-2-14-6-8-17(9-7-14)21(23)22-19-13-12-16-11-10-15-4-3-5-18(19)20(15)16/h3-9,12-13H,2,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.917 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -7.06769	SlogP: 4.75301	Reactive groups: 0

Topological Properties
Globularity: 0.0211501	Sterimol/B1: 2.27456	Sterimol/B2: 3.94384	Sterimol/B3: 4.87133
Sterimol/B4: 5.10006	Sterimol/L: 17.777

Surface and Volume Properties
Accessible surface: 569.805	Positive charged surface: 331.538	Negative charged surface: 226.784	Volume: 306.5
Hydrophobic surface: 515.073	Hydrophilic surface: 54.732

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.