MMsINC Database Search


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MMsINC code: MMs00402496

Type: Neutral
Formula: C₂₆H₂₉N₃O₂

SMILES:

O(CCn1c2c(nc1CCNC(=O)C(C)(C)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C26H29N3O2/c1-26(2,3)25(30)27-16-15-24-28-21-12-6-7-13-22(21)29(24)17-18-31-23-14-8-10-19-9-4-5-11-20(19)23/h4-14H,15-18H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0653 kcal/mol

Physical Properties
Molecular Weight: 415.537 g/mol	logS: -6.07328	SlogP: 5.23967	Reactive groups: 0

Topological Properties
Globularity: 0.156053	Sterimol/B1: 3.6838	Sterimol/B2: 5.74722	Sterimol/B3: 7.08864
Sterimol/B4: 9.40352	Sterimol/L: 16.0156

Surface and Volume Properties
Accessible surface: 745.105	Positive charged surface: 453.243	Negative charged surface: 280.966	Volume: 422.625
Hydrophobic surface: 639.188	Hydrophilic surface: 105.917

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

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Ions/Tautomers related molecules: no related molecules available.