MMsINC Database Search


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MMsINC code: MMs00965987

Type: Neutral
Formula: C₂₀H₂₃N₅O₄

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)C)CC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C20H23N5O4/c1-3-29-20(28)24-10-8-23(9-11-24)17(26)13-25-19(27)18-15(12-21-25)14-6-4-5-7-16(14)22(18)2/h4-7,12H,3,8-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7438 kcal/mol

Physical Properties
Molecular Weight: 397.435 g/mol	logS: -2.80952	SlogP: 1.6279	Reactive groups: 0

Topological Properties
Globularity: 0.0425391	Sterimol/B1: 2.21559	Sterimol/B2: 4.16554	Sterimol/B3: 4.90665
Sterimol/B4: 5.59689	Sterimol/L: 22.0262

Surface and Volume Properties
Accessible surface: 673.83	Positive charged surface: 484.313	Negative charged surface: 183.564	Volume: 368.25
Hydrophobic surface: 516.628	Hydrophilic surface: 157.202

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.