MMsINC Database Search


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MMsINC code: MMs00260616

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O1CC[NH+](CC1)CCCNc1c2c(ncc1)cc1c(c2)cccc1

InChI:

InChI=1/C20H23N3O/c1-2-5-17-15-20-18(14-16(17)4-1)19(6-8-22-20)21-7-3-9-23-10-12-24-13-11-23/h1-2,4-6,8,14-15H,3,7,9-13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0959 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.01451	SlogP: 2.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0243315	Sterimol/B1: 2.56592	Sterimol/B2: 3.0081	Sterimol/B3: 3.49465
Sterimol/B4: 9.30543	Sterimol/L: 18.49

Surface and Volume Properties
Accessible surface: 608.36	Positive charged surface: 448.893	Negative charged surface: 143.743	Volume: 332.375
Hydrophobic surface: 537.206	Hydrophilic surface: 71.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00260615
ASINEX-ZINC02023758