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MMsINC code: MMs01146444

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCC)C

InChI:

InChI=1/C21H25N3O2/c1-4-14-22-15(3)20-23-17-11-7-6-10-16(17)21(25)24(20)18-12-8-9-13-19(18)26-5-2/h6-13,15,22H,4-5,14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.481 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.91004	SlogP: 4.1638	Reactive groups: 0

Topological Properties
Globularity: 0.39695	Sterimol/B1: 2.61265	Sterimol/B2: 5.20255	Sterimol/B3: 5.76043
Sterimol/B4: 8.91685	Sterimol/L: 14.7556

Surface and Volume Properties
Accessible surface: 636.238	Positive charged surface: 414.803	Negative charged surface: 221.435	Volume: 356.25
Hydrophobic surface: 529.217	Hydrophilic surface: 107.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01146445
COMGENEX-ZINC04561667