MMsINC Database Search


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MMsINC code: MMs01778837

Type: Neutral
Formula: C₂₀H₂₈N₄O₂+2

SMILES:

O=C(NCCC[N+](Cc1ccccc1)(C)C)c1cc([n+](cc1)C)\C=N\O

InChI:

InChI=1/C20H26N4O2/c1-23-12-10-18(14-19(23)15-22-26)20(25)21-11-7-13-24(2,3)16-17-8-5-4-6-9-17/h4-6,8-10,12,14-15H,7,11,13,16H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.546 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -1.85392	SlogP: 2.3413	Reactive groups: 0

Topological Properties
Globularity: 0.030945	Sterimol/B1: 2.41884	Sterimol/B2: 3.61548	Sterimol/B3: 3.62264
Sterimol/B4: 6.86491	Sterimol/L: 21.3625

Surface and Volume Properties
Accessible surface: 665.741	Positive charged surface: 496.042	Negative charged surface: 169.699	Volume: 365.125
Hydrophobic surface: 444.313	Hydrophilic surface: 221.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.