MMsINC Database Search


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MMsINC code: MMs03450480

Type: Neutral
Formula: C₂₅H₂₇N₄O+

SMILES:

O(C)c1cc2[nH]c3[n+](c2cc1)CN(CN3Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C25H26N4O/c1-30-22-12-13-24-23(16-22)26-25-28(17-21-10-6-3-7-11-21)18-27(19-29(24)25)15-14-20-8-4-2-5-9-20/h2-13,16H,14-15,17-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1745 kcal/mol

Physical Properties
Molecular Weight: 399.518 g/mol	logS: -5.30873	SlogP: 4.47667	Reactive groups: 0

Topological Properties
Globularity: 0.0510341	Sterimol/B1: 3.35058	Sterimol/B2: 3.55633	Sterimol/B3: 4.32006
Sterimol/B4: 10.3028	Sterimol/L: 18.3122

Surface and Volume Properties
Accessible surface: 711.276	Positive charged surface: 475.902	Negative charged surface: 235.375	Volume: 405.125
Hydrophobic surface: 642.292	Hydrophilic surface: 68.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.