MMsINC Database Search


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MMsINC code: MMs00906912

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C26H24N2O/c1-3-21-24(26(29)27-18(2)19-12-6-4-7-13-19)22-16-10-11-17-23(22)28-25(21)20-14-8-5-9-15-20/h4-18H,3H2,1-2H3,(H,27,29)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.949 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -7.28553	SlogP: 6.05067	Reactive groups: 0

Topological Properties
Globularity: 0.122997	Sterimol/B1: 2.55577	Sterimol/B2: 4.3711	Sterimol/B3: 4.7318
Sterimol/B4: 9.64843	Sterimol/L: 17.3663

Surface and Volume Properties
Accessible surface: 661.471	Positive charged surface: 362.715	Negative charged surface: 292.547	Volume: 391.5
Hydrophobic surface: 583.095	Hydrophilic surface: 78.376

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.