MMsINC Database Search


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MMsINC code: MMs00635991

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(Nc1ccccc1C(CC)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C21H26N2O2/c1-4-8-20(24)22-17-13-11-16(12-14-17)21(25)23-19-10-7-6-9-18(19)15(3)5-2/h6-7,9-15H,4-5,8H2,1-3H3,(H,22,24)(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4435 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.98744	SlogP: 5.191	Reactive groups: 0

Topological Properties
Globularity: 0.0344449	Sterimol/B1: 2.8059	Sterimol/B2: 4.28484	Sterimol/B3: 4.51622
Sterimol/B4: 6.78097	Sterimol/L: 19.1325

Surface and Volume Properties
Accessible surface: 638.905	Positive charged surface: 413.617	Negative charged surface: 225.288	Volume: 352.5
Hydrophobic surface: 504.192	Hydrophilic surface: 134.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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.