MMsINC Database Search


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MMsINC code: MMs02344690

Type: Neutral
Formula: C₂₈H₂₀N₂O₂

SMILES:

O=C1N(C(=O)c2c(-c3c1cccc3)cccc2)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C28H20N2O2/c1-2-29-25-14-8-7-11-21(25)24-17-18(15-16-26(24)29)30-27(31)22-12-5-3-9-19(22)20-10-4-6-13-23(20)28(30)32/h3-17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.851 kcal/mol

Physical Properties
Molecular Weight: 416.48 g/mol	logS: -8.54277	SlogP: 6.5484	Reactive groups: 0

Topological Properties
Globularity: 0.129527	Sterimol/B1: 2.51345	Sterimol/B2: 4.24462	Sterimol/B3: 7.53993
Sterimol/B4: 7.57876	Sterimol/L: 16.7465

Surface and Volume Properties
Accessible surface: 672.859	Positive charged surface: 353.757	Negative charged surface: 296.079	Volume: 402.25
Hydrophobic surface: 607.11	Hydrophilic surface: 65.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.