MMsINC Database Search


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MMsINC code: MMs01595034

Type: Neutral
Formula: C₂₅H₂₈N₃O₂+

SMILES:

O=[N+]([O-])c1cc2N(C)\C(=C/C=C/C3=[N+](c4c(cccc4)C3(C)C)C)\C
(c2cc1)(C)C

InChI:

InChI=1/C25H28N3O2/c1-24(2)18-10-7-8-11-20(18)26(5)22(24)12-9-13-23-25(3,4)19-15-14-17(28(29)30)16-21(19)27(23)6/h7-16H,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.201 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.47413	SlogP: 5.4685	Reactive groups: 0

Topological Properties
Globularity: 0.038313	Sterimol/B1: 2.43236	Sterimol/B2: 4.86952	Sterimol/B3: 4.89606
Sterimol/B4: 6.10793	Sterimol/L: 19.0881

Surface and Volume Properties
Accessible surface: 666.908	Positive charged surface: 390.979	Negative charged surface: 275.93	Volume: 405.75
Hydrophobic surface: 512.471	Hydrophilic surface: 154.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.