MMsINC Database Search


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MMsINC code: MMs02187756

Type: Neutral
Formula: C₁₉H₂₁N₅O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1

InChI:

InChI=1/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.433 kcal/mol

Physical Properties
Molecular Weight: 383.408 g/mol	logS: -4.53136	SlogP: 1.7846	Reactive groups: 0

Topological Properties
Globularity: 0.041674	Sterimol/B1: 2.47654	Sterimol/B2: 4.22953	Sterimol/B3: 4.99973
Sterimol/B4: 7.16982	Sterimol/L: 19.0618

Surface and Volume Properties
Accessible surface: 646.344	Positive charged surface: 480.813	Negative charged surface: 159.284	Volume: 350.125
Hydrophobic surface: 489.04	Hydrophilic surface: 157.304

Pharmacophoric Properties
Hydrogen bond donors: 1	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.