MMsINC Database Search


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MMsINC code: MMs03418152

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)Cn1c2c(c3c(nc(nc3N)N)cc2)cc1

InChI:

InChI=1/C20H21N5O3/c1-26-15-8-11(9-16(27-2)18(15)28-3)10-25-7-6-12-14(25)5-4-13-17(12)19(21)24-20(22)23-13/h4-9H,10H2,1-3H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4696 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -4.59213	SlogP: 3.0894	Reactive groups: 0

Topological Properties
Globularity: 0.0838472	Sterimol/B1: 2.07509	Sterimol/B2: 2.82172	Sterimol/B3: 5.03141
Sterimol/B4: 9.19357	Sterimol/L: 16.9459

Surface and Volume Properties
Accessible surface: 625.494	Positive charged surface: 478.648	Negative charged surface: 135.963	Volume: 353.125
Hydrophobic surface: 405.489	Hydrophilic surface: 220.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.