MMsINC Database Search


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

MMsINC code: MMs00266542

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(N1c2c(cccc2C)C(Nc2ccccc2)CC1C)c1ccccc1C

InChI:

InChI=1/C25H26N2O/c1-17-10-7-8-14-21(17)25(28)27-19(3)16-23(26-20-12-5-4-6-13-20)22-15-9-11-18(2)24(22)27/h4-15,19,23,26H,16H2,1-3H3/t19-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=246.019 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -6.12545	SlogP: 5.99114	Reactive groups: 0

Topological Properties
Globularity: 0.11046	Sterimol/B1: 1.98031	Sterimol/B2: 3.58266	Sterimol/B3: 6.67278
Sterimol/B4: 6.83096	Sterimol/L: 17.1684

Surface and Volume Properties
Accessible surface: 610.316	Positive charged surface: 366.161	Negative charged surface: 244.155	Volume: 372.375
Hydrophobic surface: 575.194	Hydrophilic surface: 35.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.