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MMsINC code: MMs03192743

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC([NH2+]C(C)C)COCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H27NO2/c1-16(2)21-19(14-22-13-18-7-5-4-6-8-18)15-23-20-11-9-17(3)10-12-20/h4-12,16,19,21H,13-15H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4688 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.21669	SlogP: 3.19742	Reactive groups: 0

Topological Properties
Globularity: 0.0480069	Sterimol/B1: 3.19443	Sterimol/B2: 3.66503	Sterimol/B3: 3.71082
Sterimol/B4: 5.84813	Sterimol/L: 19.3523

Surface and Volume Properties
Accessible surface: 632.405	Positive charged surface: 429.28	Negative charged surface: 203.124	Volume: 347.125
Hydrophobic surface: 578.305	Hydrophilic surface: 54.1

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:

MMs03192742
PUBCHEM-ZINC05044975