MMsINC Database Search


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MMsINC code: MMs01176637

Type: Neutral
Formula: C₂₅H₂₆N₃O₃+

SMILES:

O1C(CC(=O)C=C1C(=O)N(Cc1[nH+]ccn1C)c1cc(ccc1)-c1ccccc1)(C)C

InChI:

InChI=1/C25H25N3O3/c1-25(2)16-21(29)15-22(31-25)24(30)28(17-23-26-12-13-27(23)3)20-11-7-10-19(14-20)18-8-5-4-6-9-18/h4-15H,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.133 kcal/mol

Physical Properties
Molecular Weight: 416.501 g/mol	logS: -5.58968	SlogP: 4.3169	Reactive groups: 1

Topological Properties
Globularity: 0.118089	Sterimol/B1: 2.59377	Sterimol/B2: 3.25128	Sterimol/B3: 5.80008
Sterimol/B4: 9.97547	Sterimol/L: 17.0477

Surface and Volume Properties
Accessible surface: 704.314	Positive charged surface: 470.948	Negative charged surface: 228.162	Volume: 416.375
Hydrophobic surface: 519.231	Hydrophilic surface: 185.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01176638
COMGENEX-ZINC06663497