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MMsINC code: MMs02392783

Type: Ionized
Formula: C₂₇H₃₂NO+

SMILES:

O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC([NH+](CC)CC)C=C

InChI:

InChI=1/C27H31NO/c1-4-26(28(5-2)6-3)22-29-27(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h4,7-21,26H,1,5-6,22H2,2-3H3/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.58 kcal/mol

Physical Properties
Molecular Weight: 386.559 g/mol	logS: -6.06103	SlogP: 4.7859	Reactive groups: 0

Topological Properties
Globularity: 0.471863	Sterimol/B1: 3.98293	Sterimol/B2: 5.35476	Sterimol/B3: 7.40608
Sterimol/B4: 7.47854	Sterimol/L: 13.9523

Surface and Volume Properties
Accessible surface: 672.192	Positive charged surface: 422.209	Negative charged surface: 249.983	Volume: 434.625
Hydrophobic surface: 594.997	Hydrophilic surface: 77.195

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:

MMs02392782
NCID-ZINC04683128