MMsINC Database Search


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MMsINC code: MMs00202047

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H24N2O3/c1-15-8-6-11-18(16(15)2)22-20(24)19-12-7-13-23(19)21(25)26-14-17-9-4-3-5-10-17/h3-6,8-11,19H,7,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9591 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.68504	SlogP: 4.30954	Reactive groups: 0

Topological Properties
Globularity: 0.0406078	Sterimol/B1: 3.39882	Sterimol/B2: 3.57439	Sterimol/B3: 3.93137
Sterimol/B4: 7.06538	Sterimol/L: 19.1571

Surface and Volume Properties
Accessible surface: 654.106	Positive charged surface: 418.467	Negative charged surface: 235.639	Volume: 350.875
Hydrophobic surface: 599.087	Hydrophilic surface: 55.019

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.