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MMsINC code: MMs02910872

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccccc1C(C)C

InChI:

InChI=1/C20H27NO2/c1-15(2)19-11-7-8-12-20(19)23-14-18(22)13-21-16(3)17-9-5-4-6-10-17/h4-12,15-16,18,21-22H,13-14H2,1-3H3/p+1/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2393 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.26129	SlogP: 2.9698	Reactive groups: 0

Topological Properties
Globularity: 0.0532264	Sterimol/B1: 2.41022	Sterimol/B2: 2.54519	Sterimol/B3: 5.09115
Sterimol/B4: 7.49726	Sterimol/L: 18.1664

Surface and Volume Properties
Accessible surface: 637.849	Positive charged surface: 427.069	Negative charged surface: 210.781	Volume: 347
Hydrophobic surface: 539.887	Hydrophilic surface: 97.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02910871
PUBCHEM-ZINC02694372