MMsINC Database Search


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MMsINC code: MMs03545164

Type: Ionized
Formula: C₂₃H₂₆ClN₄O+

SMILES:

Clc1ccc(cc1)C(OCC[NH+]1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C23H25ClN4O/c24-21-9-7-20(8-10-21)22(19-5-2-1-3-6-19)29-18-17-27-13-15-28(16-14-27)23-25-11-4-12-26-23/h1-12,22H,13-18H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6203 kcal/mol

Physical Properties
Molecular Weight: 409.941 g/mol	logS: -5.25196	SlogP: 2.7366	Reactive groups: 0

Topological Properties
Globularity: 0.14533	Sterimol/B1: 2.35708	Sterimol/B2: 4.39828	Sterimol/B3: 4.74288
Sterimol/B4: 8.19864	Sterimol/L: 19.2199

Surface and Volume Properties
Accessible surface: 670.914	Positive charged surface: 467.368	Negative charged surface: 203.546	Volume: 405.625
Hydrophobic surface: 621.45	Hydrophilic surface: 49.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03545163
PUBCHEM-ZINC06116248