MMsINC Database Search


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MMsINC code: MMs01140573

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)Nc1ccc(cc1C)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H26N4O2/c1-15-5-4-6-19(14-15)21-25-22(29-26-21)18-9-11-27(12-10-18)23(28)24-20-8-7-16(2)13-17(20)3/h4-8,13-14,18H,9-12H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1055 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -6.48567	SlogP: 5.07336	Reactive groups: 0

Topological Properties
Globularity: 0.0383164	Sterimol/B1: 2.37243	Sterimol/B2: 2.72139	Sterimol/B3: 5.23382
Sterimol/B4: 6.32686	Sterimol/L: 22.6547

Surface and Volume Properties
Accessible surface: 699.997	Positive charged surface: 446.134	Negative charged surface: 253.863	Volume: 386.875
Hydrophobic surface: 627.402	Hydrophilic surface: 72.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.