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MMsINC code: MMs00653659

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NC(C[NH+]1CCCCC1)C

InChI:

InChI=1/C18H24N2O2/c1-13(12-20-10-6-3-7-11-20)19-18(21)17-14(2)15-8-4-5-9-16(15)22-17/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0318 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.24459	SlogP: 1.92832	Reactive groups: 0

Topological Properties
Globularity: 0.0658504	Sterimol/B1: 2.26419	Sterimol/B2: 2.87981	Sterimol/B3: 4.25868
Sterimol/B4: 8.25508	Sterimol/L: 15.5833

Surface and Volume Properties
Accessible surface: 567.902	Positive charged surface: 415.012	Negative charged surface: 147.123	Volume: 313.125
Hydrophobic surface: 510.697	Hydrophilic surface: 57.205

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:

MMs00653658
CHEMBRIDGE-ZINC01053522