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MMsINC code: MMs01196472

Type: Neutral
Formula: C₂₅H₂₈N₃O₃+

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1c2ncccc2ccc1)CC[NH+]1CCCC1

InChI:

InChI=1/C25H27N3O3/c29-25(21-7-3-5-20-6-4-10-26-24(20)21)28(14-13-27-11-1-2-12-27)18-19-8-9-22-23(17-19)31-16-15-30-22/h3-10,17H,1-2,11-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.242 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -4.45694	SlogP: 2.5935	Reactive groups: 0

Topological Properties
Globularity: 0.179114	Sterimol/B1: 3.50691	Sterimol/B2: 4.33171	Sterimol/B3: 5.8815
Sterimol/B4: 9.0721	Sterimol/L: 16.099

Surface and Volume Properties
Accessible surface: 691.408	Positive charged surface: 512.342	Negative charged surface: 175.261	Volume: 415.125
Hydrophobic surface: 604.82	Hydrophilic surface: 86.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01196473
COMGENEX-ZINC06728509