MMsINC Database Search


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MMsINC code: MMs03866164

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1)cc(cc2)C

InChI:

InChI=1/C28H22N2O2/c1-19-16-17-25-24(18-19)30-28(32-25)22-14-8-9-15-23(22)29-27(31)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18,26H,1H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.444 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -8.84839	SlogP: 6.57382	Reactive groups: 0

Topological Properties
Globularity: 0.158381	Sterimol/B1: 3.81395	Sterimol/B2: 4.4897	Sterimol/B3: 6.40935
Sterimol/B4: 9.2823	Sterimol/L: 17.8585

Surface and Volume Properties
Accessible surface: 704.88	Positive charged surface: 394.431	Negative charged surface: 310.449	Volume: 412.875
Hydrophobic surface: 654.032	Hydrophilic surface: 50.848

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.