MMsINC Database Search


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MMsINC code: MMs01691585

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/c1cc(ccc1C)C)c1cc(ccc1)C

InChI:

InChI=1/C25H21NO2/c1-16-7-6-8-20(14-16)26-24(27)22-10-5-4-9-21(22)23(25(26)28)15-19-13-17(2)11-12-18(19)3/h4-15H,1-3H3/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.529 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -7.46366	SlogP: 5.33946	Reactive groups: 0

Topological Properties
Globularity: 0.204209	Sterimol/B1: 2.61641	Sterimol/B2: 4.92341	Sterimol/B3: 6.23418
Sterimol/B4: 9.07505	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 626.311	Positive charged surface: 357.976	Negative charged surface: 268.335	Volume: 368.5
Hydrophobic surface: 586.464	Hydrophilic surface: 39.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.