MMsINC Database Search


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MMsINC code: MMs02011371

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O=C(C(=O)NCCCN(CC)c1cc(ccc1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C24H29N3O2/c1-5-27(19-11-8-10-17(2)16-19)15-9-14-25-24(29)23(28)22-18(3)26(4)21-13-7-6-12-20(21)22/h6-8,10-13,16H,5,9,14-15H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.827 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -5.08431	SlogP: 4.36984	Reactive groups: 0

Topological Properties
Globularity: 0.0279659	Sterimol/B1: 2.34383	Sterimol/B2: 2.43312	Sterimol/B3: 4.8924
Sterimol/B4: 7.98849	Sterimol/L: 20.6038

Surface and Volume Properties
Accessible surface: 741.251	Positive charged surface: 466.603	Negative charged surface: 269.462	Volume: 408.75
Hydrophobic surface: 627.084	Hydrophilic surface: 114.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.