MMsINC Database Search


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MMsINC code: MMs00390055

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)-c3ccccc3)ccc1)cc(cc2)CC

InChI:

InChI=1/C28H22N2O2/c1-2-19-11-16-26-25(17-19)30-28(32-26)23-9-6-10-24(18-23)29-27(31)22-14-12-21(13-15-22)20-7-4-3-5-8-20/h3-18H,2H2,1H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.735 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -10.0861	SlogP: 6.97647	Reactive groups: 0

Topological Properties
Globularity: 0.014542	Sterimol/B1: 2.06571	Sterimol/B2: 3.26892	Sterimol/B3: 4.29777
Sterimol/B4: 8.63851	Sterimol/L: 23.9288

Surface and Volume Properties
Accessible surface: 742.636	Positive charged surface: 405.873	Negative charged surface: 326.03	Volume: 413
Hydrophobic surface: 643.527	Hydrophilic surface: 99.109

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: 0

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Ions/Tautomers related molecules: no related molecules available.