MMsINC Database Search


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MMsINC code: MMs00727928

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1ccc(NC(=O)CCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.246 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -5.37166	SlogP: 4.39454	Reactive groups: 0

Topological Properties
Globularity: 0.05388	Sterimol/B1: 2.78241	Sterimol/B2: 3.37415	Sterimol/B3: 4.74148
Sterimol/B4: 7.0759	Sterimol/L: 22.5235

Surface and Volume Properties
Accessible surface: 720.296	Positive charged surface: 497.728	Negative charged surface: 222.568	Volume: 404.75
Hydrophobic surface: 614.781	Hydrophilic surface: 105.515

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.