MMsINC Database Search


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MMsINC code: MMs00996693

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O(CC1C2[NH+](CCC1)CCCC2)c1ncccc1

InChI:

InChI=1/C15H22N2O/c1-3-9-16-15(8-1)18-12-13-6-5-11-17-10-4-2-7-14(13)17/h1,3,8-9,13-14H,2,4-7,10-12H2/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.096 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -1.74474	SlogP: 1.3078	Reactive groups: 0

Topological Properties
Globularity: 0.0557555	Sterimol/B1: 2.64003	Sterimol/B2: 3.49222	Sterimol/B3: 4.83519
Sterimol/B4: 5.14469	Sterimol/L: 14.869

Surface and Volume Properties
Accessible surface: 499.913	Positive charged surface: 402.613	Negative charged surface: 97.2996	Volume: 263.75
Hydrophobic surface: 459.823	Hydrophilic surface: 40.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00996692
CHEMDIV-ZINC05557644