MMsINC Database Search


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MMsINC code: MMs00153083

Type: Ionized
Formula: C₂₃H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1cccnc1

InChI:

InChI=1/C23H23N3O/c27-23(21-12-7-13-24-18-21)26-16-14-25(15-17-26)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,22H,14-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.104 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -3.72502	SlogP: 2.3074	Reactive groups: 0

Topological Properties
Globularity: 0.112172	Sterimol/B1: 2.19056	Sterimol/B2: 3.70329	Sterimol/B3: 3.96875
Sterimol/B4: 9.40916	Sterimol/L: 16.603

Surface and Volume Properties
Accessible surface: 642.077	Positive charged surface: 424.626	Negative charged surface: 217.451	Volume: 370.125
Hydrophobic surface: 579.541	Hydrophilic surface: 62.536

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:

MMs00153082
ASINEX-ZINC00717590