MMsINC Database Search


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MMsINC code: MMs02872885

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NC(CC)c1ccc(cc1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C26H24N2O/c1-3-23(20-15-13-18(2)14-16-20)28-26(29)22-17-25(19-9-5-4-6-10-19)27-24-12-8-7-11-21(22)24/h4-17,23H,3H2,1-2H3,(H,28,29)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.334 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -7.28553	SlogP: 6.18682	Reactive groups: 0

Topological Properties
Globularity: 0.0583547	Sterimol/B1: 2.46076	Sterimol/B2: 2.96892	Sterimol/B3: 5.00596
Sterimol/B4: 11.1324	Sterimol/L: 16.2499

Surface and Volume Properties
Accessible surface: 669.648	Positive charged surface: 377.269	Negative charged surface: 282.333	Volume: 389.625
Hydrophobic surface: 617.305	Hydrophilic surface: 52.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.