MMsINC Database Search


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MMsINC code: MMs02082084

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O(C)c1cc2c(cc1OC)CCN(C2C)c1ncnc2n(nnc12)CC

InChI:

InChI=1/C18H22N6O2/c1-5-24-18-16(21-22-24)17(19-10-20-18)23-7-6-12-8-14(25-3)15(26-4)9-13(12)11(23)2/h8-11H,5-7H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.938 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -3.66365	SlogP: 2.74397	Reactive groups: 0

Topological Properties
Globularity: 0.0328997	Sterimol/B1: 2.27323	Sterimol/B2: 4.39933	Sterimol/B3: 4.47062
Sterimol/B4: 5.16888	Sterimol/L: 18.1011

Surface and Volume Properties
Accessible surface: 607.615	Positive charged surface: 469.739	Negative charged surface: 137.876	Volume: 333.125
Hydrophobic surface: 451.641	Hydrophilic surface: 155.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.