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CHEMBRIDGE-ZINC04978172

MMsINC code: MMs00816981

Type: Ionized
Formula: C₂₂H₃₀NO₃+

SMILES:

O(Cc1ccccc1)c1ccc(OCC(O)C[NH2+]C2CCCCC2)cc1

InChI:

InChI=1/C22H29NO3/c24-20(15-23-19-9-5-2-6-10-19)17-26-22-13-11-21(12-14-22)25-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19-20,23-24H,2,5-6,9-10,15-17H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6445 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -4.26469	SlogP: 3.1678	Reactive groups: 0

Topological Properties
Globularity: 0.0241487	Sterimol/B1: 3.09347	Sterimol/B2: 3.58842	Sterimol/B3: 3.93806
Sterimol/B4: 4.77704	Sterimol/L: 23.596

Surface and Volume Properties
Accessible surface: 703.707	Positive charged surface: 503.58	Negative charged surface: 200.127	Volume: 375.125
Hydrophobic surface: 639.222	Hydrophilic surface: 64.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00816980
CHEMBRIDGE-ZINC04978172