MMsINC Database Search


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MMsINC code: MMs00572130

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1ccccc1)NCCc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H21N3O/c1-20(2)16-10-8-14(9-11-16)12-13-18-17(21)19-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0875 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.18497	SlogP: 3.11677	Reactive groups: 0

Topological Properties
Globularity: 0.0483999	Sterimol/B1: 2.27063	Sterimol/B2: 4.21795	Sterimol/B3: 4.28443
Sterimol/B4: 5.46148	Sterimol/L: 18.7433

Surface and Volume Properties
Accessible surface: 575.805	Positive charged surface: 403.362	Negative charged surface: 172.443	Volume: 295.875
Hydrophobic surface: 509.222	Hydrophilic surface: 66.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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.