MMsINC Database Search


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MMsINC code: MMs00375317

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)Cn1c2ncc(N)c(c2nc1CCCC)C

InChI:

InChI=1/C18H21N5O2/c1-3-4-8-16-21-17-12(2)15(19)10-20-18(17)22(16)11-13-6-5-7-14(9-13)23(24)25/h5-7,9-10H,3-4,8,11,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0158 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -5.34149	SlogP: 3.88739	Reactive groups: 0

Topological Properties
Globularity: 0.109407	Sterimol/B1: 3.00263	Sterimol/B2: 4.50774	Sterimol/B3: 5.92721
Sterimol/B4: 7.24425	Sterimol/L: 14.6081

Surface and Volume Properties
Accessible surface: 602.259	Positive charged surface: 385.879	Negative charged surface: 216.38	Volume: 325.75
Hydrophobic surface: 419.368	Hydrophilic surface: 182.891

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.