MMsINC Database Search


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MMsINC code: MMs00572256

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC(=O)NCc1cc(nc2c1cccc2)C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C23H26N2O2/c1-4-16(2)18-9-11-20(12-10-18)27-15-23(26)24-14-19-13-17(3)25-22-8-6-5-7-21(19)22/h5-13,16H,4,14-15H2,1-3H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9566 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.29724	SlogP: 5.01832	Reactive groups: 0

Topological Properties
Globularity: 0.0621834	Sterimol/B1: 3.39589	Sterimol/B2: 4.3643	Sterimol/B3: 5.45812
Sterimol/B4: 6.21722	Sterimol/L: 19.8866

Surface and Volume Properties
Accessible surface: 683.302	Positive charged surface: 437.064	Negative charged surface: 242.898	Volume: 372.625
Hydrophobic surface: 568.326	Hydrophilic surface: 114.976

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.