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MMsINC code: MMs03018442

Type: Ionized
Formula: C₂₀H₃₀NO+

SMILES:

Oc1cc2c(CC3[NH+](CCC2(CC)C3(C)C)CC2CC2)cc1

InChI:

InChI=1/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3/p+1/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4019 kcal/mol

Physical Properties
Molecular Weight: 300.466 g/mol	logS: -3.60496	SlogP: 2.68947	Reactive groups: 0

Topological Properties
Globularity: 0.242406	Sterimol/B1: 2.00263	Sterimol/B2: 3.16193	Sterimol/B3: 5.36175
Sterimol/B4: 9.00847	Sterimol/L: 14.0171

Surface and Volume Properties
Accessible surface: 531.768	Positive charged surface: 381.733	Negative charged surface: 150.035	Volume: 328.625
Hydrophobic surface: 399.527	Hydrophilic surface: 132.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03018441
PUBCHEM-ZINC03598284