MMsINC Database Search


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MMsINC code: MMs02319995

Type: Ionized
Formula: C₂₁H₃₀NO+

SMILES:

OC(C([NH+](CC)CC)C)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C21H29NO/c1-4-22(5-2)15(3)21(23)20-14-16-10-6-7-11-17(16)18-12-8-9-13-19(18)20/h8-9,12-15,21,23H,4-7,10-11H2,1-3H3/p+1/t15-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5377 kcal/mol

Physical Properties
Molecular Weight: 312.477 g/mol	logS: -5.76515	SlogP: 3.16064	Reactive groups: 0

Topological Properties
Globularity: 0.100488	Sterimol/B1: 3.33756	Sterimol/B2: 4.29843	Sterimol/B3: 4.59843
Sterimol/B4: 7.4051	Sterimol/L: 14.8477

Surface and Volume Properties
Accessible surface: 563.67	Positive charged surface: 403.029	Negative charged surface: 152.007	Volume: 345.875
Hydrophobic surface: 476.469	Hydrophilic surface: 87.201

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

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:

MMs02319994
NCID-ZINC01687281