MMsINC Database Search


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MMsINC code: MMs02282266

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)NCCCC

InChI:

InChI=1/C17H21N3O/c1-2-3-13-18-17(21)20-16-11-9-15(10-12-16)19-14-7-5-4-6-8-14/h4-12,19H,2-3,13H2,1H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1874 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -4.09271	SlogP: 4.3518	Reactive groups: 0

Topological Properties
Globularity: 0.0172877	Sterimol/B1: 2.64758	Sterimol/B2: 3.07526	Sterimol/B3: 3.51242
Sterimol/B4: 4.4731	Sterimol/L: 20.4147

Surface and Volume Properties
Accessible surface: 587.055	Positive charged surface: 389.739	Negative charged surface: 197.316	Volume: 293.25
Hydrophobic surface: 477.709	Hydrophilic surface: 109.346

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