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MMsINC code: MMs03495231

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)C(NCc1ccccc1)C

InChI:

InChI=1/C17H20N2O/c1-14(18-12-15-8-4-2-5-9-15)17(20)19-13-16-10-6-3-7-11-16/h2-11,14,18H,12-13H2,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6459 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.39306	SlogP: 3.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0416208	Sterimol/B1: 1.969	Sterimol/B2: 2.68238	Sterimol/B3: 4.11454
Sterimol/B4: 5.98635	Sterimol/L: 18.425

Surface and Volume Properties
Accessible surface: 562.143	Positive charged surface: 337.188	Negative charged surface: 224.955	Volume: 284.875
Hydrophobic surface: 482.046	Hydrophilic surface: 80.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03495232
PUBCHEM-ZINC06020110