MMsINC Database Search


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MMsINC code: MMs01305612

Type: Ionized
Formula: C₂₅H₂₈NO₂+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC(O)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C25H27NO2/c27-24(18-26-16-15-20-9-7-8-14-23(20)17-26)19-28-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,24-25,27H,15-19H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9774 kcal/mol

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -4.89171	SlogP: 3.15657	Reactive groups: 0

Topological Properties
Globularity: 0.0876632	Sterimol/B1: 2.34653	Sterimol/B2: 3.9009	Sterimol/B3: 4.43384
Sterimol/B4: 9.609	Sterimol/L: 18.5163

Surface and Volume Properties
Accessible surface: 690.315	Positive charged surface: 444.151	Negative charged surface: 246.165	Volume: 395.25
Hydrophobic surface: 649.445	Hydrophilic surface: 40.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01305611
ENAMINE-ZINC03205148