MMsINC Database Search


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MMsINC code: MMs01763203

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cc(ccc1)C)c1cc(ccc1C)C)cc(cc2)C

InChI:

InChI=1/C27H26N2O2/c1-17-6-5-7-21(12-17)27(31)29(25-14-19(3)8-10-20(25)4)16-23-15-22-13-18(2)9-11-24(22)28-26(23)30/h5-15H,16H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.111 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.46535	SlogP: 5.60278	Reactive groups: 0

Topological Properties
Globularity: 0.128907	Sterimol/B1: 2.51367	Sterimol/B2: 4.07695	Sterimol/B3: 5.02597
Sterimol/B4: 8.55082	Sterimol/L: 17.4602

Surface and Volume Properties
Accessible surface: 670.94	Positive charged surface: 420.296	Negative charged surface: 250.644	Volume: 410.125
Hydrophobic surface: 591.651	Hydrophilic surface: 79.289

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.