MMsINC Database Search


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MMsINC code: MMs01601163

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)\C=C\c1nc2c(n1Cc1cc(ccc1)C)cccc2

InChI:

InChI=1/C24H22N2O/c1-18-6-5-7-20(16-18)17-26-23-9-4-3-8-22(23)25-24(26)15-12-19-10-13-21(27-2)14-11-19/h3-16H,17H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6742 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.06989	SlogP: 5.83842	Reactive groups: 0

Topological Properties
Globularity: 0.052449	Sterimol/B1: 2.45633	Sterimol/B2: 2.48941	Sterimol/B3: 4.51929
Sterimol/B4: 9.58431	Sterimol/L: 17.3574

Surface and Volume Properties
Accessible surface: 642.78	Positive charged surface: 386.436	Negative charged surface: 256.344	Volume: 366.5
Hydrophobic surface: 603.127	Hydrophilic surface: 39.653

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.