MMsINC Database Search


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MMsINC code: MMs03423601

Type: Neutral
Formula: C₂₃H₃₂N₅O₂+

SMILES:

O=C1N(CCCCCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C23H31N5O2/c1-4-6-7-8-14-28-21(29)19-20(25(3)23(28)30)24-22-26(15-9-16-27(19)22)18-12-10-17(5-2)11-13-18/h10-13H,4-9,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7754 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -6.43134	SlogP: 4.26507	Reactive groups: 0

Topological Properties
Globularity: 0.0438405	Sterimol/B1: 2.22964	Sterimol/B2: 5.0343	Sterimol/B3: 5.18492
Sterimol/B4: 6.4397	Sterimol/L: 22.0225

Surface and Volume Properties
Accessible surface: 740.137	Positive charged surface: 573.845	Negative charged surface: 166.292	Volume: 413.375
Hydrophobic surface: 603.288	Hydrophilic surface: 136.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.