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MMsINC code: MMs03049257

Type: Ionized
Formula: C₂₁H₂₈NO₃+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C21H27NO3/c1-14(2)13-25-17-7-5-15(6-8-17)21-18-12-20(24-4)19(23-3)11-16(18)9-10-22-21/h5-8,11-12,14,21-22H,9-10,13H2,1-4H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9254 kcal/mol

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -3.93465	SlogP: 3.04297	Reactive groups: 0

Topological Properties
Globularity: 0.0964924	Sterimol/B1: 2.30739	Sterimol/B2: 5.38854	Sterimol/B3: 5.95209
Sterimol/B4: 6.35889	Sterimol/L: 17.7252

Surface and Volume Properties
Accessible surface: 648.46	Positive charged surface: 525.34	Negative charged surface: 123.12	Volume: 360
Hydrophobic surface: 557.807	Hydrophilic surface: 90.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03049256
PUBCHEM-ZINC03702264