MMsINC Database Search


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MMsINC code: MMs01841055

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3)C(COC)C

InChI:

InChI=1/C22H22N4O3/c1-14(13-28-2)29-22(27)18-19-21(25-17-11-7-6-10-16(17)24-19)26(20(18)23)12-15-8-4-3-5-9-15/h3-11,14H,12-13,23H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.001 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -5.19803	SlogP: 3.6731	Reactive groups: 0

Topological Properties
Globularity: 0.178581	Sterimol/B1: 4.04003	Sterimol/B2: 5.10017	Sterimol/B3: 5.33921
Sterimol/B4: 8.97795	Sterimol/L: 14.5516

Surface and Volume Properties
Accessible surface: 684.733	Positive charged surface: 447.692	Negative charged surface: 237.041	Volume: 375.375
Hydrophobic surface: 553.86	Hydrophilic surface: 130.873

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.