MMsINC Database Search


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MMsINC code: MMs01615455

Type: Neutral
Formula: C₂₄H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C24H26N2O/c1-24(2,3)16-12-14-17(15-13-16)25-23(27)22-18-8-4-6-10-20(18)26-21-11-7-5-9-19(21)22/h4,6,8,10,12-15H,5,7,9,11H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.141 kcal/mol

Physical Properties
Molecular Weight: 358.485 g/mol	logS: -7.0518	SlogP: 5.66334	Reactive groups: 0

Topological Properties
Globularity: 0.0501618	Sterimol/B1: 3.24815	Sterimol/B2: 3.90968	Sterimol/B3: 5.16565
Sterimol/B4: 6.95163	Sterimol/L: 16.4555

Surface and Volume Properties
Accessible surface: 633.41	Positive charged surface: 406.177	Negative charged surface: 222.876	Volume: 368.625
Hydrophobic surface: 533.719	Hydrophilic surface: 99.691

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

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Ions/Tautomers related molecules: no related molecules available.