MMsINC Database Search


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MMsINC code: MMs02569789

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(CCCC)c1ccc(NCC(=O)Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H26N2O2/c1-3-5-14-24-19-12-10-17(11-13-19)21-15-20(23)22-18-8-6-16(4-2)7-9-18/h6-13,21H,3-5,14-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3195 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -5.26149	SlogP: 4.47847	Reactive groups: 0

Topological Properties
Globularity: 0.0103554	Sterimol/B1: 2.9684	Sterimol/B2: 2.99295	Sterimol/B3: 3.0164
Sterimol/B4: 5.80287	Sterimol/L: 23.8271

Surface and Volume Properties
Accessible surface: 670.74	Positive charged surface: 455.412	Negative charged surface: 215.329	Volume: 343.375
Hydrophobic surface: 553.969	Hydrophilic surface: 116.771

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.