MMsINC Database Search


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MMsINC code: MMs03651470

Type: Neutral
Formula: C₂₀H₂₃N₄O+

SMILES:

O=C(NN\C(=C\C)\c1ccccc1)c1cc2[nH]c([n+](c2cc1)CC)C

InChI:

InChI=1/C20H22N4O/c1-4-17(15-9-7-6-8-10-15)22-23-20(25)16-11-12-19-18(13-16)21-14(3)24(19)5-2/h4,6-13,22H,5H2,1-3H3,(H,23,25)/p+1/b17-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.107 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -4.18375	SlogP: 3.34552	Reactive groups: 0

Topological Properties
Globularity: 0.0106805	Sterimol/B1: 2.04183	Sterimol/B2: 2.87079	Sterimol/B3: 3.70589
Sterimol/B4: 6.16483	Sterimol/L: 19.3724

Surface and Volume Properties
Accessible surface: 608.811	Positive charged surface: 377.203	Negative charged surface: 231.608	Volume: 338
Hydrophobic surface: 466.885	Hydrophilic surface: 141.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.