MMsINC Database Search


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MMsINC code: MMs03077038

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(C)c1cc(OC)ccc1CN(C)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C18H21N5O2/c1-23(10-11-4-6-13(24-2)9-16(11)25-3)12-5-7-15-14(8-12)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)=70.9937 kcal/mol

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

Topological Properties
Globularity: 0.117626	Sterimol/B1: 2.46274	Sterimol/B2: 3.73638	Sterimol/B3: 4.09501
Sterimol/B4: 8.3287	Sterimol/L: 15.1438

Surface and Volume Properties
Accessible surface: 582.038	Positive charged surface: 452.801	Negative charged surface: 124.236	Volume: 326.75
Hydrophobic surface: 379.032	Hydrophilic surface: 203.006

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.