MMsINC Database Search


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

MMsINC code: MMs03866456

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

Oc1c2ncccc2c(cc1)C[NH2+]C1CCCCCCC1

InChI:

InChI=1/C18H24N2O/c21-17-11-10-14(16-9-6-12-19-18(16)17)13-20-15-7-4-2-1-3-5-8-15/h6,9-12,15,20-21H,1-5,7-8,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6431 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.82916	SlogP: 3.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0791317	Sterimol/B1: 2.53304	Sterimol/B2: 3.38732	Sterimol/B3: 4.04361
Sterimol/B4: 7.43966	Sterimol/L: 14.968

Surface and Volume Properties
Accessible surface: 530.952	Positive charged surface: 396.285	Negative charged surface: 131.254	Volume: 303
Hydrophobic surface: 455.336	Hydrophilic surface: 75.616

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

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:

MMs03866455
PUBCHEM-ZINC06815918