MMsINC Database Search


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MMsINC code: MMs02502957

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(NCC[N+]([O-])(C)C)c1c2nc3c(cccc3C)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O2/c1-12-6-4-7-13-16(20)14-8-5-9-15(18(14)22-17(12)13)19(24)21-10-11-23(2,3)25/h4-9H,10-11H2,1-3H3,(H2,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.186 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.07876	SlogP: 2.58262	Reactive groups: 0

Topological Properties
Globularity: 0.0169356	Sterimol/B1: 2.3721	Sterimol/B2: 3.16099	Sterimol/B3: 3.43322
Sterimol/B4: 9.37098	Sterimol/L: 17.5823

Surface and Volume Properties
Accessible surface: 594.803	Positive charged surface: 404.244	Negative charged surface: 179.657	Volume: 328.625
Hydrophobic surface: 475.34	Hydrophilic surface: 119.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.