MMsINC Database Search


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MMsINC code: MMs00131661

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccccc1NC(=O)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C18H18FN3O/c1-12-9-16-17(10-13(12)2)22(11-20-16)8-7-18(23)21-15-6-4-3-5-14(15)19/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1059 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.81976	SlogP: 4.08744	Reactive groups: 0

Topological Properties
Globularity: 0.0487905	Sterimol/B1: 3.38306	Sterimol/B2: 3.74266	Sterimol/B3: 4.01547
Sterimol/B4: 6.05121	Sterimol/L: 18.0273

Surface and Volume Properties
Accessible surface: 572.91	Positive charged surface: 347.27	Negative charged surface: 225.639	Volume: 302.5
Hydrophobic surface: 503.315	Hydrophilic surface: 69.595

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.