MMsINC Database Search


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MMsINC code: MMs02865557

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(C)c1ccc(OC)cc1CN(C)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/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)=71.1767 kcal/mol

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

Topological Properties
Globularity: 0.111884	Sterimol/B1: 2.49318	Sterimol/B2: 3.59098	Sterimol/B3: 4.03404
Sterimol/B4: 9.41245	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 583.623	Positive charged surface: 454.008	Negative charged surface: 124.615	Volume: 325
Hydrophobic surface: 379.734	Hydrophilic surface: 203.889

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.