MMsINC Database Search


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MMsINC code: MMs00591302

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1C)C)CCCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C21H26N2O2/c1-14-8-10-18(16(3)12-14)22-20(24)6-5-7-21(25)23-19-11-9-15(2)13-17(19)4/h8-13H,5-7H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7353 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.81779	SlogP: 4.66778	Reactive groups: 0

Topological Properties
Globularity: 0.0203736	Sterimol/B1: 2.11712	Sterimol/B2: 3.05143	Sterimol/B3: 3.54222
Sterimol/B4: 6.50077	Sterimol/L: 21.4164

Surface and Volume Properties
Accessible surface: 670.272	Positive charged surface: 434.911	Negative charged surface: 235.361	Volume: 351.5
Hydrophobic surface: 601.888	Hydrophilic surface: 68.384

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.