MMsINC Database Search


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MMsINC code: MMs01051786

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1C)C)c1[nH]nc(c1)-c1ccc(cc1C)C

InChI:

InChI=1/C24H28N4O/c1-16-6-8-20(19(4)13-16)21-15-22(26-25-21)24(29)28-11-9-27(10-12-28)23-14-17(2)5-7-18(23)3/h5-8,13-15H,9-12H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.029 kcal/mol

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -5.86198	SlogP: 4.27278	Reactive groups: 0

Topological Properties
Globularity: 0.0801912	Sterimol/B1: 4.20139	Sterimol/B2: 4.26511	Sterimol/B3: 4.84452
Sterimol/B4: 5.8358	Sterimol/L: 19.9761

Surface and Volume Properties
Accessible surface: 696.828	Positive charged surface: 451.936	Negative charged surface: 244.893	Volume: 394.125
Hydrophobic surface: 615.466	Hydrophilic surface: 81.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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.