MMsINC Database Search


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MMsINC code: MMs02213069

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1OC)CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C17H22N4O2/c1-22-14-6-4-11(9-15(14)23-2)7-10-3-5-13-12(8-10)16(18)21-17(19)20-13/h4,6,9-10H,3,5,7-8H2,1-2H3,(H4,18,19,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8084 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.84945	SlogP: 2.00571	Reactive groups: 0

Topological Properties
Globularity: 0.119739	Sterimol/B1: 2.28293	Sterimol/B2: 3.87245	Sterimol/B3: 4.24737
Sterimol/B4: 7.39335	Sterimol/L: 15.4641

Surface and Volume Properties
Accessible surface: 574.908	Positive charged surface: 460.968	Negative charged surface: 113.94	Volume: 305
Hydrophobic surface: 387.032	Hydrophilic surface: 187.876

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