MMsINC Database Search


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MMsINC code: MMs01811489

Type: Neutral
Formula: C₂₄H₂₈N₃O₂+

SMILES:

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

InChI:

InChI=1/C24H27N3O2/c1-17(2)18-6-10-20(11-7-18)25-23(28)16-26-15-22(27-14-4-5-24(26)27)19-8-12-21(29-3)13-9-19/h6-13,15,17H,4-5,14,16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.526 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.91654	SlogP: 4.69227	Reactive groups: 0

Topological Properties
Globularity: 0.0680879	Sterimol/B1: 2.93714	Sterimol/B2: 4.26586	Sterimol/B3: 4.46205
Sterimol/B4: 7.75385	Sterimol/L: 20.9456

Surface and Volume Properties
Accessible surface: 718.859	Positive charged surface: 524.663	Negative charged surface: 194.195	Volume: 399.875
Hydrophobic surface: 596.528	Hydrophilic surface: 122.331

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.