MMsINC Database Search


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MMsINC code: MMs03435670

Type: Neutral
Formula: C₂₄H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1cc(ccc1C)C)-c1ccc(cc
1)C)C

InChI:

InChI=1/C24H23N5O2/c1-14-7-10-17(11-8-14)19-13-28-20-21(26(4)24(31)27(5)22(20)30)25-23(28)29(19)18-12-15(2)6-9-16(18)3/h6-13H,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.848 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -6.67818	SlogP: 3.77816	Reactive groups: 0

Topological Properties
Globularity: 0.0946411	Sterimol/B1: 2.83059	Sterimol/B2: 4.33506	Sterimol/B3: 5.04091
Sterimol/B4: 9.24086	Sterimol/L: 16.8468

Surface and Volume Properties
Accessible surface: 685.439	Positive charged surface: 483.725	Negative charged surface: 201.714	Volume: 400
Hydrophobic surface: 561.354	Hydrophilic surface: 124.085

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.