MMsINC Database Search


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MMsINC code: MMs00194728

Type: Neutral
Formula: C₂₁H₂₃N₅O₄

SMILES:

O=C1N(C(=O)CC1N1CCN(CC1)c1ncccn1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H23N5O4/c1-2-30-20(29)15-4-6-16(7-5-15)26-18(27)14-17(19(26)28)24-10-12-25(13-11-24)21-22-8-3-9-23-21/h3-9,17H,2,10-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.954 kcal/mol

Physical Properties
Molecular Weight: 409.446 g/mol	logS: -3.88107	SlogP: 1.1074	Reactive groups: 0

Topological Properties
Globularity: 0.0388491	Sterimol/B1: 3.30201	Sterimol/B2: 4.37988	Sterimol/B3: 4.45611
Sterimol/B4: 6.50203	Sterimol/L: 21.6184

Surface and Volume Properties
Accessible surface: 682.05	Positive charged surface: 486.83	Negative charged surface: 195.22	Volume: 377.625
Hydrophobic surface: 522.507	Hydrophilic surface: 159.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.