MMsINC Database Search


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MMsINC code: MMs00664470

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O1CCN(NC(=O)CCN2N=C(c3c(cccc3)C2=O)c2ccccc2)CC1

InChI:

InChI=1/C21H22N4O3/c26-19(22-24-12-14-28-15-13-24)10-11-25-21(27)18-9-5-4-8-17(18)20(23-25)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.073 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -3.9722	SlogP: 1.6483	Reactive groups: 0

Topological Properties
Globularity: 0.0278199	Sterimol/B1: 2.4043	Sterimol/B2: 2.97435	Sterimol/B3: 3.51056
Sterimol/B4: 9.804	Sterimol/L: 18.0262

Surface and Volume Properties
Accessible surface: 661.491	Positive charged surface: 447.328	Negative charged surface: 214.163	Volume: 362.375
Hydrophobic surface: 563.935	Hydrophilic surface: 97.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.