MMsINC Database Search


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MMsINC code: MMs01060141

Type: Ionized
Formula: C₂₂H₂₇ClN₃O+

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCC[NH+](C)C)c(C)c1C

InChI:

InChI=1/C22H26ClN3O/c1-15-16(2)26(14-17-5-8-19(23)9-6-17)21-10-7-18(13-20(15)21)22(27)24-11-12-25(3)4/h5-10,13H,11-12,14H2,1-4H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0698 kcal/mol

Physical Properties
Molecular Weight: 384.931 g/mol	logS: -4.56447	SlogP: 3.10054	Reactive groups: 0

Topological Properties
Globularity: 0.0490966	Sterimol/B1: 2.27472	Sterimol/B2: 3.60966	Sterimol/B3: 4.53992
Sterimol/B4: 8.74035	Sterimol/L: 20.1573

Surface and Volume Properties
Accessible surface: 680.892	Positive charged surface: 445.729	Negative charged surface: 229.708	Volume: 393
Hydrophobic surface: 570.615	Hydrophilic surface: 110.277

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:

MMs01060140
CHEMDIV-ZINC06913517