MMsINC Database Search


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MMsINC code: MMs00820731

Type: Ionized
Formula: C₂₅H₃₀NO+

SMILES:

O(C)c1cc(C)c(cc1C)C[NH+](Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C25H29NO/c1-20-17-25(27-3)21(2)16-24(20)19-26(18-23-12-8-5-9-13-23)15-14-22-10-6-4-7-11-22/h4-13,16-17H,14-15,18-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1149 kcal/mol

Physical Properties
Molecular Weight: 360.521 g/mol	logS: -5.51398	SlogP: 4.67261	Reactive groups: 0

Topological Properties
Globularity: 0.0562109	Sterimol/B1: 2.68474	Sterimol/B2: 4.22786	Sterimol/B3: 4.86368
Sterimol/B4: 7.49837	Sterimol/L: 18.3772

Surface and Volume Properties
Accessible surface: 672.979	Positive charged surface: 440.8	Negative charged surface: 232.179	Volume: 399.75
Hydrophobic surface: 655.329	Hydrophilic surface: 17.65

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:

MMs00820730
CHEMBRIDGE-ZINC04988479