MMsINC Database Search


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MMsINC code: MMs00096793

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

o1cccc1CN1CC[NH+](CC1)Cc1ccncc1

InChI:

InChI=1/C15H19N3O/c1-2-15(19-11-1)13-18-9-7-17(8-10-18)12-14-3-5-16-6-4-14/h1-6,11H,7-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0736 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -1.54	SlogP: 1.1081	Reactive groups: 0

Topological Properties
Globularity: 0.101335	Sterimol/B1: 2.65459	Sterimol/B2: 3.57932	Sterimol/B3: 3.75723
Sterimol/B4: 6.38941	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 512.61	Positive charged surface: 382.232	Negative charged surface: 130.377	Volume: 269.125
Hydrophobic surface: 456.121	Hydrophilic surface: 56.489

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

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:

MMs00096792
ASINEX-ZINC00239415