MMsINC Database Search


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MMsINC code: MMs02163130

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C(Nc1cc(cc(c1)C)C)N1CCCN(CC1)c1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C19H23N5O3/c1-14-11-15(2)13-16(12-14)21-19(25)23-8-4-7-22(9-10-23)18-17(24(26)27)5-3-6-20-18/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.734 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.18575	SlogP: 3.35084	Reactive groups: 0

Topological Properties
Globularity: 0.0600598	Sterimol/B1: 2.11996	Sterimol/B2: 3.37481	Sterimol/B3: 3.79703
Sterimol/B4: 8.48029	Sterimol/L: 17.0261

Surface and Volume Properties
Accessible surface: 623.52	Positive charged surface: 407.76	Negative charged surface: 215.76	Volume: 346.625
Hydrophobic surface: 522.103	Hydrophilic surface: 101.417

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