MMsINC Database Search


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MMsINC code: MMs03838222

Type: Neutral
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(NNC(=C)c1ccc(cc1)C(C)(C)C)c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C21H24N4O/c1-14(16-9-11-17(12-10-16)21(3,4)5)23-24-20(26)19-15(2)22-18-8-6-7-13-25(18)19/h6-13,23H,1H2,2-5H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.612 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -6.24189	SlogP: 3.26462	Reactive groups: 1

Topological Properties
Globularity: 0.0564264	Sterimol/B1: 2.03822	Sterimol/B2: 4.08138	Sterimol/B3: 4.1688
Sterimol/B4: 8.20514	Sterimol/L: 19.1544

Surface and Volume Properties
Accessible surface: 654.396	Positive charged surface: 401.43	Negative charged surface: 252.967	Volume: 359
Hydrophobic surface: 466.519	Hydrophilic surface: 187.877

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.