MMsINC Database Search


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MMsINC code: MMs00282332

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCC=C)c1ccc(cc1)CC

InChI:

InChI=1/C16H20N2O2/c1-3-9-17-16(20)13-10-15(19)18(11-13)14-7-5-12(4-2)6-8-14/h3,5-8,13H,1,4,9-11H2,2H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3525 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.92616	SlogP: 1.90407	Reactive groups: 0

Topological Properties
Globularity: 0.0825354	Sterimol/B1: 2.3585	Sterimol/B2: 3.20642	Sterimol/B3: 4.49188
Sterimol/B4: 6.42356	Sterimol/L: 17.1078

Surface and Volume Properties
Accessible surface: 543.242	Positive charged surface: 346.679	Negative charged surface: 196.563	Volume: 278.625
Hydrophobic surface: 390.741	Hydrophilic surface: 152.501

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