MMsINC Database Search


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MMsINC code: MMs00069974

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1c2c(cccc2C)C(Nc2ccccc2C)CC1C)CCC

InChI:

InChI=1/C22H28N2O/c1-5-9-21(25)24-17(4)14-20(18-12-8-11-16(3)22(18)24)23-19-13-7-6-10-15(19)2/h6-8,10-13,17,20,23H,5,9,14H2,1-4H3/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.994 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.76845	SlogP: 5.47744	Reactive groups: 0

Topological Properties
Globularity: 0.0837314	Sterimol/B1: 3.70645	Sterimol/B2: 4.45251	Sterimol/B3: 4.63466
Sterimol/B4: 6.24835	Sterimol/L: 17.2091

Surface and Volume Properties
Accessible surface: 596.66	Positive charged surface: 393.352	Negative charged surface: 203.307	Volume: 350
Hydrophobic surface: 533.072	Hydrophilic surface: 63.588

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.