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MMsINC code: MMs01935939

Type: Ionized
Formula: C₂₀H₃₀NO+

SMILES:

o1cccc1C(CCC(C)C)CC[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C20H29NO/c1-16(2)11-12-19(20-10-7-15-22-20)13-14-21-17(3)18-8-5-4-6-9-18/h4-10,15-17,19,21H,11-14H2,1-3H3/p+1/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4733 kcal/mol

Physical Properties
Molecular Weight: 300.466 g/mol	logS: -5.47356	SlogP: 4.6096	Reactive groups: 0

Topological Properties
Globularity: 0.0817078	Sterimol/B1: 3.75634	Sterimol/B2: 4.00803	Sterimol/B3: 4.48455
Sterimol/B4: 6.95736	Sterimol/L: 18.0973

Surface and Volume Properties
Accessible surface: 645.904	Positive charged surface: 434.781	Negative charged surface: 211.123	Volume: 344.625
Hydrophobic surface: 568.604	Hydrophilic surface: 77.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01935938
IBS-ZINC05268359