MMsINC Database Search


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MMsINC code: MMs02513246

Type: Ionized
Formula: C₁₉H₂₈NO₂+

SMILES:

O(C)c1cc2C3[NH+](CCC4C3CCCC4)CCc2cc1OC

InChI:

InChI=1/C19H27NO2/c1-21-17-11-14-8-10-20-9-7-13-5-3-4-6-15(13)19(20)16(14)12-18(17)22-2/h11-13,15,19H,3-10H2,1-2H3/p+1/t13-,15+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5817 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -3.91611	SlogP: 2.49147	Reactive groups: 0

Topological Properties
Globularity: 0.145321	Sterimol/B1: 2.81739	Sterimol/B2: 4.95214	Sterimol/B3: 5.13799
Sterimol/B4: 6.04279	Sterimol/L: 14.7786

Surface and Volume Properties
Accessible surface: 545.488	Positive charged surface: 479.49	Negative charged surface: 65.9973	Volume: 319
Hydrophobic surface: 516.248	Hydrophilic surface: 29.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02513245
NCID-ZINC05955846