MMsINC Database Search


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MMsINC code: MMs00351374

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4433 kcal/mol

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

Topological Properties
Globularity: 0.103838	Sterimol/B1: 2.90525	Sterimol/B2: 3.26554	Sterimol/B3: 4.86498
Sterimol/B4: 5.42506	Sterimol/L: 15.5848

Surface and Volume Properties
Accessible surface: 546.337	Positive charged surface: 429.788	Negative charged surface: 116.548	Volume: 300.75
Hydrophobic surface: 445.429	Hydrophilic surface: 100.908

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:

MMs00351373
ASINEX-ZINC04546638