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MMsINC code: MMs03370578

Type: Neutral
Formula: C₁₈H₂₃ClN₂O

SMILES:

ClCC(O)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C

InChI:

InChI=1/C18H23ClN2O/c1-12-5-6-16-15(9-12)14-3-2-4-17-18(14)21(16)8-7-20(17)11-13(22)10-19/h5-6,9,13,17,22H,2-4,7-8,10-11H2,1H3/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5562 kcal/mol

Physical Properties
Molecular Weight: 318.848 g/mol	logS: -3.36607	SlogP: 3.60429	Reactive groups: 1

Topological Properties
Globularity: 0.0489594	Sterimol/B1: 3.29553	Sterimol/B2: 3.53838	Sterimol/B3: 4.31267
Sterimol/B4: 5.81286	Sterimol/L: 17.0565

Surface and Volume Properties
Accessible surface: 555.929	Positive charged surface: 360.444	Negative charged surface: 189.577	Volume: 311.5
Hydrophobic surface: 444.579	Hydrophilic surface: 111.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03370579
PUBCHEM-ZINC05751062