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MMsINC code: MMs01862047

Type: Neutral
Formula: C₂₅H₃₀N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C25H29N3O2/c1-3-4-6-19-8-12-21(13-9-19)26-24(29)18-27-17-23(28-16-5-7-25(27)28)20-10-14-22(30-2)15-11-20/h8-15,17H,3-7,16,18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.671 kcal/mol

Physical Properties
Molecular Weight: 404.534 g/mol	logS: -6.43176	SlogP: 4.91144	Reactive groups: 0

Topological Properties
Globularity: 0.0487053	Sterimol/B1: 3.10644	Sterimol/B2: 4.15289	Sterimol/B3: 4.33415
Sterimol/B4: 8.39127	Sterimol/L: 22.4053

Surface and Volume Properties
Accessible surface: 758.395	Positive charged surface: 560.76	Negative charged surface: 197.635	Volume: 416.875
Hydrophobic surface: 653.55	Hydrophilic surface: 104.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.