MMsINC Database Search


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MMsINC code: MMs02205010

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O=C1N(CCCN(C(=O)C(C)(C)C)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C26H26N2O3/c1-26(2,3)25(31)27(19-12-5-4-6-13-19)16-9-17-28-23(29)20-14-7-10-18-11-8-15-21(22(18)20)24(28)30/h4-8,10-15H,9,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.517 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.51749	SlogP: 4.9052	Reactive groups: 0

Topological Properties
Globularity: 0.0877314	Sterimol/B1: 2.50415	Sterimol/B2: 2.61869	Sterimol/B3: 5.03438
Sterimol/B4: 9.82244	Sterimol/L: 15.8166

Surface and Volume Properties
Accessible surface: 660.046	Positive charged surface: 382.404	Negative charged surface: 265.954	Volume: 403
Hydrophobic surface: 558.479	Hydrophilic surface: 101.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.