MMsINC Database Search


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MMsINC code: MMs02247013

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

OC1(CC2CCc3[nH]c4c(c3CC[NH+](C1)C2)cccc4)CC

InChI:

InChI=1/C19H26N2O/c1-2-19(22)11-14-7-8-18-16(9-10-21(12-14)13-19)15-5-3-4-6-17(15)20-18/h3-6,14,20,22H,2,7-13H2,1H3/p+1/t14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.291 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -2.87525	SlogP: 1.70244	Reactive groups: 0

Topological Properties
Globularity: 0.371048	Sterimol/B1: 2.18388	Sterimol/B2: 3.48556	Sterimol/B3: 5.48819
Sterimol/B4: 8.22657	Sterimol/L: 12.4459

Surface and Volume Properties
Accessible surface: 527.908	Positive charged surface: 389.088	Negative charged surface: 135.837	Volume: 317
Hydrophobic surface: 436.58	Hydrophilic surface: 91.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02247012
NCID-ZINC01592501