MMsINC Database Search


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MMsINC code: MMs00945332

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H26N4O3/c29-22(16-28-17-26-21-9-5-4-8-20(21)24(28)31)25-15-23(30)27-12-10-19(11-13-27)14-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0998 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -4.99242	SlogP: 2.39967	Reactive groups: 0

Topological Properties
Globularity: 0.0389696	Sterimol/B1: 2.49143	Sterimol/B2: 2.84959	Sterimol/B3: 4.6985
Sterimol/B4: 8.62141	Sterimol/L: 21.1598

Surface and Volume Properties
Accessible surface: 723.059	Positive charged surface: 472.159	Negative charged surface: 250.9	Volume: 405.75
Hydrophobic surface: 573.147	Hydrophilic surface: 149.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.