MMsINC Database Search


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MMsINC code: MMs01162671

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C25H28N4O2/c1-17-6-5-7-22(14-17)29-24(25(31)28-12-10-27(11-13-28)20(4)30)16-23(26-29)21-9-8-18(2)19(3)15-21/h5-9,14-16H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.171 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -5.77157	SlogP: 3.76886	Reactive groups: 0

Topological Properties
Globularity: 0.0676462	Sterimol/B1: 2.35785	Sterimol/B2: 2.48053	Sterimol/B3: 5.17662
Sterimol/B4: 12.6941	Sterimol/L: 16.5004

Surface and Volume Properties
Accessible surface: 723.027	Positive charged surface: 458.855	Negative charged surface: 264.172	Volume: 415.75
Hydrophobic surface: 647.045	Hydrophilic surface: 75.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.