MMsINC Database Search


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MMsINC code: MMs01146622

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NC(CC)C)c1ncc(nc1)C

InChI:

InChI=1/C21H28N4O2/c1-4-16(2)24-20(26)11-13-25(12-10-18-8-6-5-7-9-18)21(27)19-15-22-17(3)14-23-19/h5-9,14-16H,4,10-13H2,1-3H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1507 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.1151	SlogP: 2.77469	Reactive groups: 0

Topological Properties
Globularity: 0.0455536	Sterimol/B1: 2.17553	Sterimol/B2: 2.26377	Sterimol/B3: 4.07025
Sterimol/B4: 11.6913	Sterimol/L: 16.8805

Surface and Volume Properties
Accessible surface: 675.928	Positive charged surface: 459.792	Negative charged surface: 216.136	Volume: 380.125
Hydrophobic surface: 561.203	Hydrophilic surface: 114.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.