MMsINC Database Search


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MMsINC code: MMs00961867

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C(=O)c1ccc(NC2CCCc3c2n(c2c3cc(cc2)C)C)cc1)CC

InChI:

InChI=1/C23H26N2O2/c1-4-27-23(26)16-9-11-17(12-10-16)24-20-7-5-6-18-19-14-15(2)8-13-21(19)25(3)22(18)20/h8-14,20,24H,4-7H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8458 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.05634	SlogP: 5.60759	Reactive groups: 0

Topological Properties
Globularity: 0.0393747	Sterimol/B1: 2.46681	Sterimol/B2: 4.71996	Sterimol/B3: 5.21373
Sterimol/B4: 5.34029	Sterimol/L: 20.9688

Surface and Volume Properties
Accessible surface: 662.746	Positive charged surface: 448.397	Negative charged surface: 208.794	Volume: 371.625
Hydrophobic surface: 589.391	Hydrophilic surface: 73.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.