MMsINC Database Search


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MMsINC code: MMs03264251

Type: Ionized
Formula: C₂₅H₃₅N₂O₂+

SMILES:

O(C(=O)C(C)c1ccc(cc1)CC(C)C)CC[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C25H34N2O2/c1-20(2)19-22-9-11-23(12-10-22)21(3)25(28)29-18-17-26-13-15-27(16-14-26)24-7-5-4-6-8-24/h4-12,20-21H,13-19H2,1-3H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.346 kcal/mol

Physical Properties
Molecular Weight: 395.567 g/mol	logS: -5.79352	SlogP: 2.93687	Reactive groups: 0

Topological Properties
Globularity: 0.0420382	Sterimol/B1: 2.73178	Sterimol/B2: 4.09896	Sterimol/B3: 4.74251
Sterimol/B4: 6.73407	Sterimol/L: 22.3079

Surface and Volume Properties
Accessible surface: 738.849	Positive charged surface: 529.167	Negative charged surface: 209.683	Volume: 429.375
Hydrophobic surface: 630.02	Hydrophilic surface: 108.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03264250
PUBCHEM-ZINC05421277