MMsINC Database Search


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MMsINC code: MMs00005126

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(C(c1ccccc1C)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2309 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.6164	SlogP: 2.34102	Reactive groups: 0

Topological Properties
Globularity: 0.242696	Sterimol/B1: 2.35186	Sterimol/B2: 4.97059	Sterimol/B3: 6.22713
Sterimol/B4: 6.40724	Sterimol/L: 13.0528

Surface and Volume Properties
Accessible surface: 543.732	Positive charged surface: 397.12	Negative charged surface: 146.612	Volume: 303.375
Hydrophobic surface: 497.125	Hydrophilic surface: 46.607

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

search links for this molecule:

Parent related molecule:

MMs00005125
ACROSORGANICS-ZINC00155269