MMsINC Database Search


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MMsINC code: MMs03077037

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(C)c1cc(cc(OC)c1)CN(C)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2902 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.28525	SlogP: 2.7142	Reactive groups: 0

Topological Properties
Globularity: 0.102195	Sterimol/B1: 2.26053	Sterimol/B2: 3.96949	Sterimol/B3: 3.96981
Sterimol/B4: 8.96362	Sterimol/L: 16.6434

Surface and Volume Properties
Accessible surface: 591.547	Positive charged surface: 455.878	Negative charged surface: 130.359	Volume: 326
Hydrophobic surface: 377.073	Hydrophilic surface: 214.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.