MMsINC Database Search


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MMsINC code: MMs01141028

Type: Neutral
Formula: C₂₃H₂₈N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C1CC1)Cc1ccccc1OC

InChI:

InChI=1/C23H28N4O3/c1-29-20-5-3-2-4-17(20)14-21-24-19-8-9-27(23(28)16-6-7-16)15-18(19)22(25-21)26-10-12-30-13-11-26/h2-5,16H,6-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.954 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -3.18881	SlogP: 2.47364	Reactive groups: 0

Topological Properties
Globularity: 0.168968	Sterimol/B1: 2.94453	Sterimol/B2: 5.21663	Sterimol/B3: 6.37534
Sterimol/B4: 7.21002	Sterimol/L: 16.4036

Surface and Volume Properties
Accessible surface: 678.668	Positive charged surface: 521.981	Negative charged surface: 156.688	Volume: 402.75
Hydrophobic surface: 577.272	Hydrophilic surface: 101.396

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.