MMsINC Database Search


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MMsINC code: MMs00904399

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCCCCC)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5996 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -6.17584	SlogP: 4.56234	Reactive groups: 0

Topological Properties
Globularity: 0.0329847	Sterimol/B1: 3.68309	Sterimol/B2: 4.06749	Sterimol/B3: 4.27752
Sterimol/B4: 6.52453	Sterimol/L: 20.6328

Surface and Volume Properties
Accessible surface: 659.842	Positive charged surface: 440.069	Negative charged surface: 219.773	Volume: 352.25
Hydrophobic surface: 564.264	Hydrophilic surface: 95.578

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.