MMsINC Database Search


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MMsINC code: MMs01135488

Type: Neutral
Formula: C₂₂H₂₁ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(c1NCc1ccccc1)C(=CC(=C2)C)C

InChI:

InChI=1/C22H20ClN3/c1-15-12-16(2)26-20(13-15)25-21(18-8-10-19(23)11-9-18)22(26)24-14-17-6-4-3-5-7-17/h3-13,24H,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3866 kcal/mol

Physical Properties
Molecular Weight: 362.884 g/mol	logS: -6.23298	SlogP: 5.7788	Reactive groups: 0

Topological Properties
Globularity: 0.105829	Sterimol/B1: 3.65272	Sterimol/B2: 3.65997	Sterimol/B3: 4.74638
Sterimol/B4: 9.08547	Sterimol/L: 14.9633

Surface and Volume Properties
Accessible surface: 639.123	Positive charged surface: 367.671	Negative charged surface: 271.451	Volume: 364.375
Hydrophobic surface: 590.336	Hydrophilic surface: 48.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01135489
COMGENEX-ZINC04381242