MMsINC Database Search


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MMsINC code: MMs01438083

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)CCNC(=O)C

InChI:

InChI=1/C18H20N2O2/c1-14(21)19-12-11-18(22)20-17-10-6-5-9-16(17)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7611 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.45175	SlogP: 2.74207	Reactive groups: 0

Topological Properties
Globularity: 0.072555	Sterimol/B1: 3.30386	Sterimol/B2: 3.74272	Sterimol/B3: 5.43985
Sterimol/B4: 6.25232	Sterimol/L: 15.4372

Surface and Volume Properties
Accessible surface: 556.63	Positive charged surface: 339.272	Negative charged surface: 217.358	Volume: 301.125
Hydrophobic surface: 471.957	Hydrophilic surface: 84.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.