MMsINC Database Search


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MMsINC code: MMs00689160

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C(N1CCC(CC1)C)c1cnn(c1NC(=O)c1ccccc1C)-c1ccccc1

InChI:

InChI=1/C24H26N4O2/c1-17-12-14-27(15-13-17)24(30)21-16-25-28(19-9-4-3-5-10-19)22(21)26-23(29)20-11-7-6-8-18(20)2/h3-11,16-17H,12-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.88 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -5.60347	SlogP: 4.30512	Reactive groups: 0

Topological Properties
Globularity: 0.105827	Sterimol/B1: 2.63872	Sterimol/B2: 5.61226	Sterimol/B3: 5.61422
Sterimol/B4: 7.27981	Sterimol/L: 15.8129

Surface and Volume Properties
Accessible surface: 675.284	Positive charged surface: 436.617	Negative charged surface: 238.667	Volume: 398.625
Hydrophobic surface: 599.517	Hydrophilic surface: 75.767

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.