MMsINC Database Search


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MMsINC code: MMs03310925

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC1CCC[NH+](CC)C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3/p+1/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3997 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.61292	SlogP: 2.2466	Reactive groups: 0

Topological Properties
Globularity: 0.35578	Sterimol/B1: 2.50515	Sterimol/B2: 5.32295	Sterimol/B3: 6.15283
Sterimol/B4: 6.34881	Sterimol/L: 13.2255

Surface and Volume Properties
Accessible surface: 539.573	Positive charged surface: 365.86	Negative charged surface: 173.713	Volume: 327.125
Hydrophobic surface: 482.814	Hydrophilic surface: 56.759

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:

MMs03310924
PUBCHEM-ZINC05573551