MMsINC Database Search


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MMsINC code: MMs01001683

Type: Neutral
Formula: C₂₃H₃₀N₄O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)c1nc(n2c1CCCCC2)-c1ccc(cc1)C

InChI:

InChI=1/C23H30N4O3/c1-3-30-23(29)26-15-13-25(14-16-26)22(28)20-19-7-5-4-6-12-27(19)21(24-20)18-10-8-17(2)9-11-18/h8-11H,3-7,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.008 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -4.7973	SlogP: 3.76559	Reactive groups: 0

Topological Properties
Globularity: 0.0371173	Sterimol/B1: 3.05315	Sterimol/B2: 3.26213	Sterimol/B3: 5.43249
Sterimol/B4: 8.13551	Sterimol/L: 17.1396

Surface and Volume Properties
Accessible surface: 710.344	Positive charged surface: 528.949	Negative charged surface: 181.394	Volume: 405.125
Hydrophobic surface: 621.287	Hydrophilic surface: 89.057

Pharmacophoric Properties
Hydrogen bond donors: 0	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.