MMsINC Database Search


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MMsINC code: MMs03435680

Type: Neutral
Formula: C₂₂H₂₀N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1)-c1ccc(cc1)C)
C

InChI:

InChI=1/C22H19N5O2/c1-14-9-11-15(12-10-14)17-13-26-18-19(24(2)22(29)25(3)20(18)28)23-21(26)27(17)16-7-5-4-6-8-16/h4-13H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.926 kcal/mol

Physical Properties
Molecular Weight: 386.435 g/mol	logS: -6.04379	SlogP: 3.16132	Reactive groups: 0

Topological Properties
Globularity: 0.0303231	Sterimol/B1: 3.04321	Sterimol/B2: 3.23883	Sterimol/B3: 3.59452
Sterimol/B4: 8.81691	Sterimol/L: 16.8528

Surface and Volume Properties
Accessible surface: 640.218	Positive charged surface: 442.853	Negative charged surface: 197.365	Volume: 364.25
Hydrophobic surface: 509.356	Hydrophilic surface: 130.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.