MMsINC Database Search


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MMsINC code: MMs00358532

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

OC(c1cc(ccc1C)C)(c1ccccc1)c1n(C)c(nc1)CCC

InChI:

InChI=1/C22H26N2O/c1-5-9-21-23-15-20(24(21)4)22(25,18-10-7-6-8-11-18)19-14-16(2)12-13-17(19)3/h6-8,10-15,25H,5,9H2,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.385 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.99997	SlogP: 4.94431	Reactive groups: 0

Topological Properties
Globularity: 0.179904	Sterimol/B1: 3.15538	Sterimol/B2: 5.15629	Sterimol/B3: 5.24318
Sterimol/B4: 6.90302	Sterimol/L: 15.5585

Surface and Volume Properties
Accessible surface: 590.753	Positive charged surface: 406.82	Negative charged surface: 183.932	Volume: 352.375
Hydrophobic surface: 537.795	Hydrophilic surface: 52.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.