MMsINC Database Search


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MMsINC code: MMs02030771

Type: Neutral
Formula: C₂₀H₂₁N₅O₄

SMILES:

O=C1N(CC)C(=O)N(c2nc3n(c12)C=C(N3c1ccc(cc1)C(OCC)=O)C)C

InChI:

InChI=1/C20H21N5O4/c1-5-23-17(26)15-16(22(4)20(23)28)21-19-24(15)11-12(3)25(19)14-9-7-13(8-10-14)18(27)29-6-2/h7-11H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7952 kcal/mol

Physical Properties
Molecular Weight: 395.419 g/mol	logS: -4.57181	SlogP: 3.0617	Reactive groups: 0

Topological Properties
Globularity: 0.0125098	Sterimol/B1: 2.02277	Sterimol/B2: 3.7829	Sterimol/B3: 5.56037
Sterimol/B4: 5.6377	Sterimol/L: 21.2984

Surface and Volume Properties
Accessible surface: 656.715	Positive charged surface: 430.848	Negative charged surface: 225.868	Volume: 363.125
Hydrophobic surface: 480.536	Hydrophilic surface: 176.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.