MMsINC Database Search


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MMsINC code: MMs01058476

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C23H24N4O2/c1-3-13-26-20-8-6-5-7-18(20)19-14-24-27(23(29)22(19)26)15-21(28)25-17-11-9-16(4-2)10-12-17/h5-12,14H,3-4,13,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.796 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.63804	SlogP: 4.30847	Reactive groups: 0

Topological Properties
Globularity: 0.0940503	Sterimol/B1: 2.05828	Sterimol/B2: 4.16915	Sterimol/B3: 4.55021
Sterimol/B4: 9.41502	Sterimol/L: 19.5879

Surface and Volume Properties
Accessible surface: 679.41	Positive charged surface: 438.543	Negative charged surface: 235.929	Volume: 382.25
Hydrophobic surface: 528.87	Hydrophilic surface: 150.54

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.