MMsINC Database Search


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

MMsINC code: MMs01330630

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C23H24N2O/c1-17(18-9-3-2-4-10-18)24-15-19(26)16-25-22-13-7-5-11-20(22)21-12-6-8-14-23(21)25/h2-14,17,19,24,26H,15-16H2,1H3/p+1/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.716 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.05059	SlogP: 3.8419	Reactive groups: 0

Topological Properties
Globularity: 0.0892691	Sterimol/B1: 2.32592	Sterimol/B2: 3.63686	Sterimol/B3: 5.59709
Sterimol/B4: 7.99211	Sterimol/L: 16.2122

Surface and Volume Properties
Accessible surface: 644.999	Positive charged surface: 384.453	Negative charged surface: 248.308	Volume: 366
Hydrophobic surface: 589.534	Hydrophilic surface: 55.465

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01330629
ENAMINE-ZINC03250954