MMsINC Database Search


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MMsINC code: MMs03902867

Type: Neutral
Formula: C₂₀H₂₁ClN₃O+

SMILES:

Clc1cc2NC=CC(=[N+]3CCN(CC3)c3ccc(OC)cc3)c2cc1

InChI:

InChI=1/C20H20ClN3O/c1-25-17-5-3-16(4-6-17)23-10-12-24(13-11-23)20-8-9-22-19-14-15(21)2-7-18(19)20/h2-9,14H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.261 kcal/mol

Physical Properties
Molecular Weight: 354.861 g/mol	logS: -4.52731	SlogP: 3.6096	Reactive groups: 0

Topological Properties
Globularity: 0.0697884	Sterimol/B1: 2.45642	Sterimol/B2: 4.13996	Sterimol/B3: 4.78299
Sterimol/B4: 5.80882	Sterimol/L: 18.39

Surface and Volume Properties
Accessible surface: 601.468	Positive charged surface: 380.367	Negative charged surface: 221.102	Volume: 336.875
Hydrophobic surface: 551.046	Hydrophilic surface: 50.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.