MMsINC Database Search


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MMsINC code: MMs02124035

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)C[NH+](CC)CC

InChI:

InChI=1/C20H24N2O/c1-3-21(4-2)15-20(23)22-18-11-7-5-9-16(18)13-14-17-10-6-8-12-19(17)22/h5-12H,3-4,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.758 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.05166	SlogP: 2.37454	Reactive groups: 0

Topological Properties
Globularity: 0.242085	Sterimol/B1: 3.25844	Sterimol/B2: 5.41421	Sterimol/B3: 5.84815
Sterimol/B4: 6.00823	Sterimol/L: 13.0027

Surface and Volume Properties
Accessible surface: 573.752	Positive charged surface: 379.708	Negative charged surface: 194.044	Volume: 331.125
Hydrophobic surface: 502.643	Hydrophilic surface: 71.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02124034
KEYORGANICS-ZINC04108424