MMsINC Database Search


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MMsINC code: MMs01148860

Type: Neutral
Formula: C₂₇H₃₄N₂O₂

SMILES:

O(CCN(C(=O)c1ccc(cc1)C(C)(C)C)Cc1n(ccc1)Cc1ccc(cc1)C)C

InChI:

InChI=1/C27H34N2O2/c1-21-8-10-22(11-9-21)19-28-16-6-7-25(28)20-29(17-18-31-5)26(30)23-12-14-24(15-13-23)27(2,3)4/h6-16H,17-20H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.836 kcal/mol

Physical Properties
Molecular Weight: 418.581 g/mol	logS: -6.08711	SlogP: 5.96392	Reactive groups: 0

Topological Properties
Globularity: 0.0964054	Sterimol/B1: 2.08295	Sterimol/B2: 3.34865	Sterimol/B3: 4.93955
Sterimol/B4: 8.72467	Sterimol/L: 17.8246

Surface and Volume Properties
Accessible surface: 691.873	Positive charged surface: 475.546	Negative charged surface: 216.327	Volume: 446.625
Hydrophobic surface: 582.607	Hydrophilic surface: 109.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.