MMsINC Database Search


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MMsINC code: MMs02957635

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(N(Cc1ccccc1)c1ncccc1)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H26N2O/c1-25(2,3)22-15-12-20(13-16-22)14-17-24(28)27(23-11-7-8-18-26-23)19-21-9-5-4-6-10-21/h4-18H,19H2,1-3H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.837 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -6.5953	SlogP: 5.8921	Reactive groups: 0

Topological Properties
Globularity: 0.0863904	Sterimol/B1: 3.19652	Sterimol/B2: 5.09637	Sterimol/B3: 5.1387
Sterimol/B4: 6.50055	Sterimol/L: 17.4861

Surface and Volume Properties
Accessible surface: 675.494	Positive charged surface: 408.725	Negative charged surface: 266.77	Volume: 392
Hydrophobic surface: 588.553	Hydrophilic surface: 86.941

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.