MMsINC Database Search


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MMsINC code: MMs00110776

Type: Neutral
Formula: C₁₈H₂₄ClNO

SMILES:

Clc1c2cc(OCCC(C)C)ccc2nc(C)c1CCC

InChI:

InChI=1/C18H24ClNO/c1-5-6-15-13(4)20-17-8-7-14(11-16(17)18(15)19)21-10-9-12(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7908 kcal/mol

Physical Properties
Molecular Weight: 305.849 g/mol	logS: -5.82181	SlogP: 5.57399	Reactive groups: 0

Topological Properties
Globularity: 0.0279914	Sterimol/B1: 2.76254	Sterimol/B2: 2.81931	Sterimol/B3: 3.49662
Sterimol/B4: 6.29267	Sterimol/L: 18.6613

Surface and Volume Properties
Accessible surface: 582.082	Positive charged surface: 368.354	Negative charged surface: 208.549	Volume: 315.625
Hydrophobic surface: 495.194	Hydrophilic surface: 86.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.