MMsINC Database Search


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MMsINC code: MMs01210546

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

O(Cc1nc(nc(N2CCN(CC2)C(=O)COC)c1Cc1cc(ccc1)C)C)C

InChI:

InChI=1/C22H30N4O3/c1-16-6-5-7-18(12-16)13-19-20(14-28-3)23-17(2)24-22(19)26-10-8-25(9-11-26)21(27)15-29-4/h5-7,12H,8-11,13-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.542 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -3.42273	SlogP: 2.39201	Reactive groups: 0

Topological Properties
Globularity: 0.118196	Sterimol/B1: 2.36349	Sterimol/B2: 3.81969	Sterimol/B3: 5.21543
Sterimol/B4: 10.4673	Sterimol/L: 18.496

Surface and Volume Properties
Accessible surface: 695.682	Positive charged surface: 536.943	Negative charged surface: 158.739	Volume: 400.75
Hydrophobic surface: 607.919	Hydrophilic surface: 87.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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.