MMsINC Database Search


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MMsINC code: MMs03077118

Type: Neutral
Formula: C₂₀H₂₆N₆O₃

SMILES:

O(C)c1c(OC)cc(N(Cc2cnc3nc(nc(N)c3c2C)N)CC)cc1OC

InChI:

InChI=1/C20H26N6O3/c1-6-26(13-7-14(27-3)17(29-5)15(8-13)28-4)10-12-9-23-19-16(11(12)2)18(21)24-20(22)25-19/h7-9H,6,10H2,1-5H3,(H4,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.644 kcal/mol

Physical Properties
Molecular Weight: 398.467 g/mol	logS: -5.11568	SlogP: 2.81632	Reactive groups: 0

Topological Properties
Globularity: 0.182928	Sterimol/B1: 2.51014	Sterimol/B2: 2.92887	Sterimol/B3: 6.36165
Sterimol/B4: 9.2378	Sterimol/L: 17.4077

Surface and Volume Properties
Accessible surface: 650.705	Positive charged surface: 527.545	Negative charged surface: 117.797	Volume: 379.25
Hydrophobic surface: 397.144	Hydrophilic surface: 253.561

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.