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MMsINC code: MMs01853751

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H26N4O/c28-23(17-25-12-14-26(15-13-25)18-6-2-1-3-7-18)27-11-10-22-20(16-27)19-8-4-5-9-21(19)24-22/h1-9,24H,10-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.037 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -3.7958	SlogP: 1.72407	Reactive groups: 0

Topological Properties
Globularity: 0.0442471	Sterimol/B1: 3.58747	Sterimol/B2: 3.96531	Sterimol/B3: 4.55829
Sterimol/B4: 4.83539	Sterimol/L: 22.0494

Surface and Volume Properties
Accessible surface: 677.023	Positive charged surface: 476.535	Negative charged surface: 195.08	Volume: 383
Hydrophobic surface: 590.252	Hydrophilic surface: 86.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01853750
IBS-ZINC02406486