MMsINC Database Search


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MMsINC code: MMs01673085

Type: Neutral
Formula: C₂₀H₂₂N₆O₃

SMILES:

O=C1N(CC(=O)N2CCN(CC2)c2ncccn2)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C20H22N6O3/c1-20(15-6-3-2-4-7-15)17(28)26(19(29)23-20)14-16(27)24-10-12-25(13-11-24)18-21-8-5-9-22-18/h2-9H,10-14H2,1H3,(H,23,29)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.682 kcal/mol

Physical Properties
Molecular Weight: 394.435 g/mol	logS: -3.57137	SlogP: 0.9039	Reactive groups: 0

Topological Properties
Globularity: 0.0710524	Sterimol/B1: 2.38295	Sterimol/B2: 3.07774	Sterimol/B3: 6.09721
Sterimol/B4: 7.01618	Sterimol/L: 18.2601

Surface and Volume Properties
Accessible surface: 653.407	Positive charged surface: 458.858	Negative charged surface: 194.549	Volume: 364.875
Hydrophobic surface: 492.632	Hydrophilic surface: 160.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.