MMsINC Database Search


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MMsINC code: MMs00843258

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NC1CC1

InChI:

InChI=1/C16H20N2O2/c1-11-2-4-12(5-3-11)10-18-14(8-9-15(18)19)16(20)17-13-6-7-13/h2-5,13-14H,6-10H2,1H3,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7752 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.85642	SlogP: 2.03102	Reactive groups: 0

Topological Properties
Globularity: 0.0847771	Sterimol/B1: 2.86393	Sterimol/B2: 3.06491	Sterimol/B3: 4.61529
Sterimol/B4: 6.24909	Sterimol/L: 16.0413

Surface and Volume Properties
Accessible surface: 537.53	Positive charged surface: 340.048	Negative charged surface: 197.482	Volume: 279.5
Hydrophobic surface: 420.782	Hydrophilic surface: 116.748

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.