MMsINC Database Search


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MMsINC code: MMs00130225

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

ClC=1C=Cc2n(C=1)c(NC(CC)(C)C)c(n2)-c1ccccc1O

InChI:

InChI=1/C18H20ClN3O/c1-4-18(2,3)21-17-16(13-7-5-6-8-14(13)23)20-15-10-9-12(19)11-22(15)17/h5-11,21,23H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=309.192 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -4.7709	SlogP: 5.0291	Reactive groups: 0

Topological Properties
Globularity: 0.0591565	Sterimol/B1: 2.5392	Sterimol/B2: 3.47109	Sterimol/B3: 3.68783
Sterimol/B4: 9.12321	Sterimol/L: 13.9212

Surface and Volume Properties
Accessible surface: 536.091	Positive charged surface: 293.964	Negative charged surface: 242.127	Volume: 308.625
Hydrophobic surface: 439.547	Hydrophilic surface: 96.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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.