MMsINC Database Search


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MMsINC code: MMs00508116

Type: Neutral
Formula: C₂₆H₂₇NO₃

SMILES:

Oc1c2c(c3n(Cc4ccc(cc4)C(C)(C)C)c(C)c(c3c1)C(OC)=O)cccc2

InChI:

InChI=1/C26H27NO3/c1-16-23(25(29)30-5)21-14-22(28)19-8-6-7-9-20(19)24(21)27(16)15-17-10-12-18(13-11-17)26(2,3)4/h6-14,28H,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.673 kcal/mol

Physical Properties
Molecular Weight: 401.506 g/mol	logS: -7.56732	SlogP: 6.20732	Reactive groups: 0

Topological Properties
Globularity: 0.160378	Sterimol/B1: 2.66012	Sterimol/B2: 3.95611	Sterimol/B3: 6.14442
Sterimol/B4: 10.0337	Sterimol/L: 15.0476

Surface and Volume Properties
Accessible surface: 668.079	Positive charged surface: 409.221	Negative charged surface: 246.245	Volume: 401.75
Hydrophobic surface: 522.36	Hydrophilic surface: 145.719

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.