MMsINC Database Search


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MMsINC code: MMs02561887

Type: Neutral
Formula: C₂₄H₂₉N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCCCC1C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H29N3/c1-17-9-7-8-16-27(17)23-20-10-5-6-11-21(20)25-22(26-23)18-12-14-19(15-13-18)24(2,3)4/h5-6,10-15,17H,7-9,16H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.951 kcal/mol

Physical Properties
Molecular Weight: 359.517 g/mol	logS: -8.15969	SlogP: 5.9731	Reactive groups: 0

Topological Properties
Globularity: 0.075547	Sterimol/B1: 2.35385	Sterimol/B2: 4.85331	Sterimol/B3: 6.17571
Sterimol/B4: 7.62081	Sterimol/L: 15.5906

Surface and Volume Properties
Accessible surface: 652.316	Positive charged surface: 429.059	Negative charged surface: 215.115	Volume: 380.75
Hydrophobic surface: 555.369	Hydrophilic surface: 96.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.