MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02114831

Type: Neutral
Formula: C₂₆H₂₃NO

SMILES:

O=C/1c2c(cccc2)C(\C\1=C\C=C\c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C26H23NO/c1-27(2)21-17-15-19(16-18-21)9-8-14-24-25(20-10-4-3-5-11-20)22-12-6-7-13-23(22)26(24)28/h3-18,25H,1-2H3/b9-8+,24-14-/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.622 kcal/mol

Physical Properties
Molecular Weight: 365.476 g/mol	logS: -6.85956	SlogP: 5.7206	Reactive groups: 1

Topological Properties
Globularity: 0.0432341	Sterimol/B1: 3.58102	Sterimol/B2: 4.58375	Sterimol/B3: 5.12391
Sterimol/B4: 6.83727	Sterimol/L: 18.4749

Surface and Volume Properties
Accessible surface: 670.399	Positive charged surface: 413.365	Negative charged surface: 257.034	Volume: 383.75
Hydrophobic surface: 642.667	Hydrophilic surface: 27.732

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.