MMsINC Database Search


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MMsINC code: MMs00842728

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

O=C(NCCC=1CCCCC=1)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C21H27N3O/c25-21(22-13-12-16-6-2-1-3-7-16)17-10-11-20-19(14-17)23-15-24(20)18-8-4-5-9-18/h6,10-11,14-15,18H,1-5,7-9,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6306 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -4.76799	SlogP: 4.8672	Reactive groups: 0

Topological Properties
Globularity: 0.0315986	Sterimol/B1: 2.8554	Sterimol/B2: 3.46664	Sterimol/B3: 3.50941
Sterimol/B4: 4.87866	Sterimol/L: 20.9069

Surface and Volume Properties
Accessible surface: 642.436	Positive charged surface: 451.696	Negative charged surface: 190.739	Volume: 350.75
Hydrophobic surface: 558.848	Hydrophilic surface: 83.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.