MMsINC Database Search


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

MMsINC code: MMs01431376

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O=C(NC(CCc1ccccc1)C)C[NH+](Cc1ccccc1C)C

InChI:

InChI=1/C21H28N2O/c1-17-9-7-8-12-20(17)15-23(3)16-21(24)22-18(2)13-14-19-10-5-4-6-11-19/h4-12,18H,13-16H2,1-3H3,(H,22,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.95 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.23678	SlogP: 2.41359	Reactive groups: 0

Topological Properties
Globularity: 0.067293	Sterimol/B1: 2.49844	Sterimol/B2: 3.07515	Sterimol/B3: 4.51413
Sterimol/B4: 8.25411	Sterimol/L: 18.016

Surface and Volume Properties
Accessible surface: 661.706	Positive charged surface: 444.029	Negative charged surface: 217.678	Volume: 360.25
Hydrophobic surface: 586.114	Hydrophilic surface: 75.592

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

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:

MMs01431375
ENAMINE-ZINC03420062