MMsINC Database Search


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MMsINC code: MMs00666314

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O=C1N(c2ccc(cc2)C)C(=O)N(Cc2ncccc2)C1CC(=O)NCC

InChI:

InChI=1/C20H22N4O3/c1-3-21-18(25)12-17-19(26)24(16-9-7-14(2)8-10-16)20(27)23(17)13-15-6-4-5-11-22-15/h4-11,17H,3,12-13H2,1-2H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4606 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.27066	SlogP: 2.52002	Reactive groups: 0

Topological Properties
Globularity: 0.0805947	Sterimol/B1: 2.22394	Sterimol/B2: 3.55314	Sterimol/B3: 3.75008
Sterimol/B4: 11.9071	Sterimol/L: 16.3719

Surface and Volume Properties
Accessible surface: 648.448	Positive charged surface: 433.137	Negative charged surface: 215.311	Volume: 351.875
Hydrophobic surface: 528.718	Hydrophilic surface: 119.73

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.