MMsINC Database Search


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MMsINC code: MMs01151464

Type: Neutral
Formula: C₂₃H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CC=C)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C23H32N4O3/c1-5-13-27(23(29)24-20-11-9-19(6-2)10-12-20)18-22(28)26(15-16-30-4)17-21-8-7-14-25(21)3/h5,7-12,14H,1,6,13,15-18H2,2-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4803 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -3.27484	SlogP: 3.90817	Reactive groups: 0

Topological Properties
Globularity: 0.109864	Sterimol/B1: 4.56585	Sterimol/B2: 4.87078	Sterimol/B3: 5.02568
Sterimol/B4: 8.18683	Sterimol/L: 19.0339

Surface and Volume Properties
Accessible surface: 741.376	Positive charged surface: 523.762	Negative charged surface: 217.615	Volume: 426.875
Hydrophobic surface: 599.378	Hydrophilic surface: 141.998

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.