MMsINC Database Search


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MMsINC code: MMs00823037

Type: Ionized
Formula: C₂₃H₂₈NO₃+

SMILES:

o1c2c(c(C(=O)c3cc(C)c(cc3)C)c1C)c(C[NH+](CC)CC)c(O)cc2

InChI:

InChI=1/C23H27NO3/c1-6-24(7-2)13-18-19(25)10-11-20-22(18)21(16(5)27-20)23(26)17-9-8-14(3)15(4)12-17/h8-12,25H,6-7,13H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0944 kcal/mol

Physical Properties
Molecular Weight: 366.481 g/mol	logS: -6.30378	SlogP: 3.98576	Reactive groups: 0

Topological Properties
Globularity: 0.152098	Sterimol/B1: 2.42108	Sterimol/B2: 2.5434	Sterimol/B3: 6.12103
Sterimol/B4: 9.34441	Sterimol/L: 15.1992

Surface and Volume Properties
Accessible surface: 634.421	Positive charged surface: 424.239	Negative charged surface: 208.301	Volume: 381.5
Hydrophobic surface: 532.162	Hydrophilic surface: 102.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00823036
CHEMBRIDGE-ZINC04990852