MMsINC Database Search


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MMsINC code: MMs00720402

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

O(CCC[NH2+]C(C)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H23NO/c1-17(18-9-3-2-4-10-18)22-15-8-16-23-21-14-7-12-19-11-5-6-13-20(19)21/h2-7,9-14,17,22H,8,15-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7387 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -5.35257	SlogP: 4.0288	Reactive groups: 0

Topological Properties
Globularity: 0.0386026	Sterimol/B1: 2.43152	Sterimol/B2: 2.84763	Sterimol/B3: 5.34966
Sterimol/B4: 7.23734	Sterimol/L: 18.8034

Surface and Volume Properties
Accessible surface: 627.748	Positive charged surface: 395.094	Negative charged surface: 222.22	Volume: 333.875
Hydrophobic surface: 586.946	Hydrophilic surface: 40.802

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:

MMs00720401
CHEMBRIDGE-ZINC02824069