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MMsINC code: MMs01162958

Type: Ionized
Formula: C₂₁H₃₃N₂O+

SMILES:

OC(C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCC(C)C)C

InChI:

InChI=1/C21H32N2O/c1-17(2)11-13-22(14-19(4)24)16-21-10-7-12-23(21)15-20-9-6-5-8-18(20)3/h5-10,12,17,19,24H,11,13-16H2,1-4H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4497 kcal/mol

Physical Properties
Molecular Weight: 329.508 g/mol	logS: -3.648	SlogP: 3.18942	Reactive groups: 0

Topological Properties
Globularity: 0.156094	Sterimol/B1: 3.69119	Sterimol/B2: 3.9262	Sterimol/B3: 4.92014
Sterimol/B4: 8.2035	Sterimol/L: 13.9604

Surface and Volume Properties
Accessible surface: 592.604	Positive charged surface: 421.929	Negative charged surface: 170.675	Volume: 374.375
Hydrophobic surface: 487.735	Hydrophilic surface: 104.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01162957
COMGENEX-ZINC04802169