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MMsINC code: MMs01308658

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N(C1CC(Nc2c1cccc2)C)c1ccccc1)CCCCC

InChI:

InChI=1/C22H28N2O/c1-3-4-6-15-22(25)24(18-11-7-5-8-12-18)21-16-17(2)23-20-14-10-9-13-19(20)21/h5,7-14,17,21,23H,3-4,6,15-16H2,1-2H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8831 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.47795	SlogP: 5.6408	Reactive groups: 0

Topological Properties
Globularity: 0.275488	Sterimol/B1: 2.41843	Sterimol/B2: 4.97439	Sterimol/B3: 5.95751
Sterimol/B4: 9.17784	Sterimol/L: 14.9033

Surface and Volume Properties
Accessible surface: 631.907	Positive charged surface: 428.774	Negative charged surface: 203.133	Volume: 358.375
Hydrophobic surface: 559.043	Hydrophilic surface: 72.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.