MMsINC Database Search


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MMsINC code: MMs01089149

Type: Neutral
Formula: C₂₈H₂₂N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(Nc2ccc(cc2)C)ccc3Nc2ccc(cc2)C)c(O)cc1

InChI:

InChI=1/C28H22N2O4/c1-15-3-7-17(8-4-15)29-19-11-12-20(30-18-9-5-16(2)6-10-18)24-23(19)27(33)25-21(31)13-14-22(32)26(25)28(24)34/h3-14,29-32H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.864 kcal/mol

Physical Properties
Molecular Weight: 450.494 g/mol	logS: -7.34958	SlogP: 5.97724	Reactive groups: 0

Topological Properties
Globularity: 0.0938363	Sterimol/B1: 3.94797	Sterimol/B2: 3.96358	Sterimol/B3: 4.44762
Sterimol/B4: 9.27274	Sterimol/L: 18.1144

Surface and Volume Properties
Accessible surface: 714.831	Positive charged surface: 433.403	Negative charged surface: 281.428	Volume: 422.5
Hydrophobic surface: 567.902	Hydrophilic surface: 146.929

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.