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MMsINC code: MMs00292444

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

O=C(C([NH2+]Cc1ccccc1)C)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO/c1-14(21-13-15-5-3-2-4-6-15)19(22)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-18,21H,7-13H2,1H3/p+1/t14-,16-,17+,18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3909 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -5.15742	SlogP: 3.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0939476	Sterimol/B1: 1.969	Sterimol/B2: 3.59699	Sterimol/B3: 4.28995
Sterimol/B4: 7.01012	Sterimol/L: 16.2477

Surface and Volume Properties
Accessible surface: 557.14	Positive charged surface: 401.847	Negative charged surface: 155.293	Volume: 321.75
Hydrophobic surface: 500.19	Hydrophilic surface: 56.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00292443
ASINEX-ZINC03896872