MMsINC Database Search


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MMsINC code: MMs02207223

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCO)c2cc1

InChI:

InChI=1/C17H17ClN2O2/c1-22-12-4-6-15-14(10-12)17(19-7-2-8-21)13-5-3-11(18)9-16(13)20-15/h3-6,9-10,21H,2,7-8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.128 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.40046	SlogP: 3.8443	Reactive groups: 0

Topological Properties
Globularity: 0.053772	Sterimol/B1: 2.8819	Sterimol/B2: 3.10661	Sterimol/B3: 5.25157
Sterimol/B4: 8.90419	Sterimol/L: 13.0996

Surface and Volume Properties
Accessible surface: 555.829	Positive charged surface: 343.077	Negative charged surface: 202.763	Volume: 294.75
Hydrophobic surface: 447.611	Hydrophilic surface: 108.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.