MMsINC Database Search


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

MMsINC code: MMs02872883

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC(C)C

InChI:

InChI=1/C27H26N2O/c1-19(2)16-20-12-14-22(15-13-20)26-17-24(23-10-6-7-11-25(23)29-26)27(30)28-18-21-8-4-3-5-9-21/h3-15,17,19H,16,18H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.55 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -8.30221	SlogP: 6.29667	Reactive groups: 0

Topological Properties
Globularity: 0.048639	Sterimol/B1: 2.45922	Sterimol/B2: 5.09579	Sterimol/B3: 6.29244
Sterimol/B4: 10.138	Sterimol/L: 16.2461

Surface and Volume Properties
Accessible surface: 721.024	Positive charged surface: 421.527	Negative charged surface: 288.306	Volume: 409.125
Hydrophobic surface: 625.273	Hydrophilic surface: 95.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.