MMsINC Database Search


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MMsINC code: MMs00245547

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)Cc1ccc(cc1)C)cc(cc2)CC

InChI:

InChI=1/C27H26N2O2/c1-3-20-13-14-25-23(15-20)16-24(26(30)28-25)18-29(17-21-11-9-19(2)10-12-21)27(31)22-7-5-4-6-8-22/h4-16H,3,17-18H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.99 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.29022	SlogP: 5.50189	Reactive groups: 0

Topological Properties
Globularity: 0.0556772	Sterimol/B1: 2.4991	Sterimol/B2: 4.4219	Sterimol/B3: 5.34113
Sterimol/B4: 7.75521	Sterimol/L: 18.8975

Surface and Volume Properties
Accessible surface: 693.811	Positive charged surface: 410.427	Negative charged surface: 283.384	Volume: 411.625
Hydrophobic surface: 589.712	Hydrophilic surface: 104.099

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: 1

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Ions/Tautomers related molecules: no related molecules available.