MMsINC Database Search


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MMsINC code: MMs02246625

Type: Ionized
Formula: C₂₁H₃₀NO+

SMILES:

OC(CCC)C[NH+](Cc1c2c(c3CCCCc3c1)cccc2)C

InChI:

InChI=1/C21H29NO/c1-3-8-18(23)15-22(2)14-17-13-16-9-4-5-10-19(16)21-12-7-6-11-20(17)21/h6-7,11-13,18,23H,3-5,8-10,14-15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7272 kcal/mol

Physical Properties
Molecular Weight: 312.477 g/mol	logS: -5.82772	SlogP: 3.16064	Reactive groups: 0

Topological Properties
Globularity: 0.0406665	Sterimol/B1: 2.72433	Sterimol/B2: 4.10803	Sterimol/B3: 4.91002
Sterimol/B4: 5.90453	Sterimol/L: 17.9456

Surface and Volume Properties
Accessible surface: 604.292	Positive charged surface: 457.229	Negative charged surface: 138.569	Volume: 348.75
Hydrophobic surface: 531.303	Hydrophilic surface: 72.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02246624
NCID-ZINC01592055