MMsINC Database Search


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MMsINC code: MMs00904362

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCCCCC)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C21H25N3O/c1-4-5-6-12-22-21(25)17-10-11-20-19(14-17)23-16(3)24(20)18-9-7-8-15(2)13-18/h7-11,13-14H,4-6,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3726 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.69421	SlogP: 4.56234	Reactive groups: 0

Topological Properties
Globularity: 0.0314565	Sterimol/B1: 3.5838	Sterimol/B2: 3.9182	Sterimol/B3: 4.20003
Sterimol/B4: 6.29823	Sterimol/L: 20.4351

Surface and Volume Properties
Accessible surface: 663.227	Positive charged surface: 435.439	Negative charged surface: 227.789	Volume: 350
Hydrophobic surface: 570.387	Hydrophilic surface: 92.84

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.