MMsINC Database Search


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MMsINC code: MMs03724807

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O=C1NC(=O)N(C(OCC)CC)C(Cc2cc(cc(c2)C)C)=C1CC

InChI:

InChI=1/C20H28N2O3/c1-6-16-17(12-15-10-13(4)9-14(5)11-15)22(18(7-2)25-8-3)20(24)21-19(16)23/h9-11,18H,6-8,12H2,1-5H3,(H,21,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8561 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -4.7948	SlogP: 3.83441	Reactive groups: 0

Topological Properties
Globularity: 0.32266	Sterimol/B1: 2.67127	Sterimol/B2: 3.2437	Sterimol/B3: 5.45001
Sterimol/B4: 8.36211	Sterimol/L: 12.219

Surface and Volume Properties
Accessible surface: 586.383	Positive charged surface: 383.275	Negative charged surface: 203.108	Volume: 351.625
Hydrophobic surface: 426.865	Hydrophilic surface: 159.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.