MMsINC Database Search


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MMsINC code: MMs00453971

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(N(C)C)cc(NCc3ccccc3)c12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1226 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -2.58207	SlogP: 2.6679	Reactive groups: 0

Topological Properties
Globularity: 0.056368	Sterimol/B1: 3.59328	Sterimol/B2: 3.64582	Sterimol/B3: 5.24502
Sterimol/B4: 7.92416	Sterimol/L: 15.3919

Surface and Volume Properties
Accessible surface: 598.396	Positive charged surface: 461.616	Negative charged surface: 136.78	Volume: 328.25
Hydrophobic surface: 508.054	Hydrophilic surface: 90.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.