MMsINC Database Search


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MMsINC code: MMs00908528

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)NCCCC

InChI:

InChI=1/C21H23N3O2/c1-2-3-13-22-19(25)15-24-18-12-8-7-11-17(18)21(23-14-20(24)26)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.066 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.01417	SlogP: 2.7869	Reactive groups: 0

Topological Properties
Globularity: 0.0608422	Sterimol/B1: 3.04043	Sterimol/B2: 4.78078	Sterimol/B3: 4.98868
Sterimol/B4: 5.02958	Sterimol/L: 19.8441

Surface and Volume Properties
Accessible surface: 638.892	Positive charged surface: 420.522	Negative charged surface: 218.37	Volume: 348.625
Hydrophobic surface: 532.249	Hydrophilic surface: 106.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.