MMsINC Database Search


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MMsINC code: MMs01139609

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(NCCCCC)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C24H29N3O/c1-5-6-7-13-25-24(28)23-16-22(20-12-11-18(3)19(4)15-20)26-27(23)21-10-8-9-17(2)14-21/h8-12,14-16H,5-7,13H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8998 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -7.2142	SlogP: 5.38456	Reactive groups: 0

Topological Properties
Globularity: 0.0266243	Sterimol/B1: 3.45967	Sterimol/B2: 3.4841	Sterimol/B3: 4.4578
Sterimol/B4: 10.6717	Sterimol/L: 19.184

Surface and Volume Properties
Accessible surface: 732.29	Positive charged surface: 471.41	Negative charged surface: 260.881	Volume: 400
Hydrophobic surface: 658.967	Hydrophilic surface: 73.323

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.