MMsINC Database Search


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MMsINC code: MMs03407588

Type: Neutral
Formula: C₁₇H₁₇ClN₂O

SMILES:

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

InChI:

InChI=1/C17H17ClN2O/c1-3-8-19-17-13-6-4-11(18)9-16(13)20-15-7-5-12(21-2)10-14(15)17/h4-7,9-10H,3,8H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.911 kcal/mol

Physical Properties
Molecular Weight: 300.789 g/mol	logS: -4.93021	SlogP: 4.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0525071	Sterimol/B1: 2.23729	Sterimol/B2: 2.50158	Sterimol/B3: 3.82631
Sterimol/B4: 10.6829	Sterimol/L: 14.2426

Surface and Volume Properties
Accessible surface: 541.228	Positive charged surface: 323.164	Negative charged surface: 208.917	Volume: 289.375
Hydrophobic surface: 464.424	Hydrophilic surface: 76.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.