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MMsINC code: MMs00396104

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C)c1c(C)c(OC)ccc1C[NH2+]C1CCCc2c1cccc2

InChI:

InChI=1/C20H25NO2/c1-14-19(22-2)12-11-16(20(14)23-3)13-21-18-10-6-8-15-7-4-5-9-17(15)18/h4-5,7,9,11-12,18,21H,6,8,10,13H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8006 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.03098	SlogP: 3.51509	Reactive groups: 0

Topological Properties
Globularity: 0.154679	Sterimol/B1: 2.15203	Sterimol/B2: 4.69232	Sterimol/B3: 5.02732
Sterimol/B4: 6.61621	Sterimol/L: 16.6094

Surface and Volume Properties
Accessible surface: 581.896	Positive charged surface: 445.879	Negative charged surface: 136.018	Volume: 331.625
Hydrophobic surface: 553.268	Hydrophilic surface: 28.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00396103
ASINEX-ZINC04891806