MMsINC Database Search


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MMsINC code: MMs00446797

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H20N2O/c1-14(12-13-15-8-4-2-5-9-15)18-17(20)19-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7368 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.78654	SlogP: 3.82937	Reactive groups: 0

Topological Properties
Globularity: 0.0825832	Sterimol/B1: 2.22771	Sterimol/B2: 2.80153	Sterimol/B3: 4.99652
Sterimol/B4: 6.9833	Sterimol/L: 17.5226

Surface and Volume Properties
Accessible surface: 553.398	Positive charged surface: 335.748	Negative charged surface: 217.65	Volume: 283
Hydrophobic surface: 483.189	Hydrophilic surface: 70.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.