MMsINC Database Search


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MMsINC code: MMs00351376

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC1CCC=CC1)c1ccncc1

InChI:

InChI=1/C17H23N3O/c21-17(16-6-8-18-9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-2,6-9,15H,3-5,10-14H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6189 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -1.19927	SlogP: 0.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0762883	Sterimol/B1: 2.96943	Sterimol/B2: 3.39807	Sterimol/B3: 4.48763
Sterimol/B4: 4.89055	Sterimol/L: 16.9703

Surface and Volume Properties
Accessible surface: 548.184	Positive charged surface: 428.466	Negative charged surface: 119.717	Volume: 302.5
Hydrophobic surface: 449.981	Hydrophilic surface: 98.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00351375
ASINEX-ZINC04546643