MMsINC Database Search


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MMsINC code: MMs00909761

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(Nc1nccc(c1)C)c1ccc(cc1)C1CCC(CC1)CCC

InChI:

InChI=1/C22H28N2O/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)22(25)24-21-15-16(2)13-14-23-21/h9-15,17-18H,3-8H2,1-2H3,(H,23,24,25)/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5688 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -7.37555	SlogP: 5.71622	Reactive groups: 0

Topological Properties
Globularity: 0.0260303	Sterimol/B1: 2.96989	Sterimol/B2: 3.36433	Sterimol/B3: 4.4778
Sterimol/B4: 6.10764	Sterimol/L: 21.2705

Surface and Volume Properties
Accessible surface: 654.549	Positive charged surface: 457.129	Negative charged surface: 197.42	Volume: 358.125
Hydrophobic surface: 575.801	Hydrophilic surface: 78.748

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.