MMsINC Database Search


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MMsINC code: MMs00901310

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C1N(CCC1)CCCNC(=O)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C21H28N4O2/c26-20-8-4-12-24(20)13-5-11-22-21(27)16-9-10-19-18(14-16)23-15-25(19)17-6-2-1-3-7-17/h9-10,14-15,17H,1-8,11-13H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2062 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -3.81674	SlogP: 3.3793	Reactive groups: 0

Topological Properties
Globularity: 0.0315154	Sterimol/B1: 3.63444	Sterimol/B2: 4.049	Sterimol/B3: 4.8522
Sterimol/B4: 4.94174	Sterimol/L: 20.4408

Surface and Volume Properties
Accessible surface: 672.609	Positive charged surface: 489.648	Negative charged surface: 182.961	Volume: 369.375
Hydrophobic surface: 562.313	Hydrophilic surface: 110.296

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.