MMsINC Database Search


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MMsINC code: MMs00862090

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H21NO/c1-14(2)15-7-9-17(10-8-15)19-13-21(24)23-20-12-11-16-5-3-4-6-18(16)22(19)20/h3-12,14,19H,13H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.189 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.67746	SlogP: 5.4373	Reactive groups: 0

Topological Properties
Globularity: 0.0783297	Sterimol/B1: 3.26703	Sterimol/B2: 4.21203	Sterimol/B3: 4.66737
Sterimol/B4: 7.28052	Sterimol/L: 14.497

Surface and Volume Properties
Accessible surface: 531.491	Positive charged surface: 321.677	Negative charged surface: 203.406	Volume: 319
Hydrophobic surface: 420.558	Hydrophilic surface: 110.933

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

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Ions/Tautomers related molecules: no related molecules available.