MMsINC Database Search


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MMsINC code: MMs01138063

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CCCCC)cc1)c1ccccc1C

InChI:

InChI=1/C24H31N3O2/c1-3-4-5-10-23(28)25-20-11-13-21(14-12-20)26-15-17-27(18-16-26)24(29)22-9-7-6-8-19(22)2/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.152 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -5.72641	SlogP: 4.47622	Reactive groups: 0

Topological Properties
Globularity: 0.0370834	Sterimol/B1: 4.16931	Sterimol/B2: 4.32568	Sterimol/B3: 4.32838
Sterimol/B4: 5.34435	Sterimol/L: 22.6262

Surface and Volume Properties
Accessible surface: 724.2	Positive charged surface: 505.774	Negative charged surface: 218.426	Volume: 406
Hydrophobic surface: 622.603	Hydrophilic surface: 101.597

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.