MMsINC Database Search


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MMsINC code: MMs00510718

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O=C(N(Cc1ccccc1)C)C1CC=CCC1C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C24H28N2O2/c1-25(17-19-11-5-3-6-12-19)23(27)21-15-9-10-16-22(21)24(28)26(2)18-20-13-7-4-8-14-20/h3-14,21-22H,15-18H2,1-2H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9169 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -3.19096	SlogP: 4.4188	Reactive groups: 0

Topological Properties
Globularity: 0.136546	Sterimol/B1: 3.88871	Sterimol/B2: 5.06271	Sterimol/B3: 5.09739
Sterimol/B4: 7.99114	Sterimol/L: 15.8248

Surface and Volume Properties
Accessible surface: 641.207	Positive charged surface: 433.059	Negative charged surface: 208.148	Volume: 393.125
Hydrophobic surface: 578.241	Hydrophilic surface: 62.966

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

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.