MMsINC Database Search


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MMsINC code: MMs03351669

Type: Neutral
Formula: C₂₁H₂₄N₅O₂+

SMILES:

O=C1N(C(C=C)C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1cc(C)c(cc1)C)C
)C

InChI:

InChI=1/C21H23N5O2/c1-7-14(4)26-19(27)17-18(23(6)21(26)28)22-20-24(17)11-15(5)25(20)16-9-8-12(2)13(3)10-16/h7-11,14H,1H2,2-6H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4272 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -5.25936	SlogP: 3.05586	Reactive groups: 0

Topological Properties
Globularity: 0.0660918	Sterimol/B1: 3.55978	Sterimol/B2: 3.6158	Sterimol/B3: 4.54206
Sterimol/B4: 7.11208	Sterimol/L: 17.6888

Surface and Volume Properties
Accessible surface: 657.147	Positive charged surface: 452.257	Negative charged surface: 204.89	Volume: 368.625
Hydrophobic surface: 488.338	Hydrophilic surface: 168.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.