MMsINC Database Search


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MMsINC code: MMs02304168

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([NH+]1CCCCC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5857 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.61292	SlogP: 2.49557	Reactive groups: 0

Topological Properties
Globularity: 0.223719	Sterimol/B1: 3.25897	Sterimol/B2: 3.37787	Sterimol/B3: 5.11785
Sterimol/B4: 6.77072	Sterimol/L: 14.7092

Surface and Volume Properties
Accessible surface: 548.983	Positive charged surface: 375.041	Negative charged surface: 173.942	Volume: 324.125
Hydrophobic surface: 510.204	Hydrophilic surface: 38.779

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:

MMs02304167
NCID-ZINC01668057