MMsINC Database Search


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MMsINC code: MMs01610936

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NCC(=O)Nc1cccc(C)c1C)Cc1cc(C)c(cc1)C

InChI:

InChI=1/C20H24N2O2/c1-13-8-9-17(10-15(13)3)11-19(23)21-12-20(24)22-18-7-5-6-14(2)16(18)4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.266 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.17114	SlogP: 3.21765	Reactive groups: 0

Topological Properties
Globularity: 0.0311414	Sterimol/B1: 3.11437	Sterimol/B2: 3.61153	Sterimol/B3: 3.65339
Sterimol/B4: 5.62099	Sterimol/L: 20.3923

Surface and Volume Properties
Accessible surface: 624.411	Positive charged surface: 400.608	Negative charged surface: 223.802	Volume: 335
Hydrophobic surface: 544.227	Hydrophilic surface: 80.184

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.