MMsINC Database Search


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MMsINC code: MMs00689488

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C(N(CCC)CCC)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C24H28N4O2/c1-4-15-27(16-5-2)24(30)21-17-25-28(20-9-7-6-8-10-20)22(21)26-23(29)19-13-11-18(3)12-14-19/h6-14,17H,4-5,15-16H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.544 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -5.39206	SlogP: 4.69522	Reactive groups: 0

Topological Properties
Globularity: 0.145166	Sterimol/B1: 2.35497	Sterimol/B2: 5.01176	Sterimol/B3: 6.91841
Sterimol/B4: 9.46577	Sterimol/L: 15.1271

Surface and Volume Properties
Accessible surface: 701.551	Positive charged surface: 437.139	Negative charged surface: 264.412	Volume: 411.75
Hydrophobic surface: 610.763	Hydrophilic surface: 90.788

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.