MMsINC Database Search


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MMsINC code: MMs01188392

Type: Neutral
Formula: C₁₈H₂₂FN₃O

SMILES:

Fc1cc(ccc1)CN(Cc1cc(N)ccc1N(C)C)C(=O)C

InChI:

InChI=1/C18H22FN3O/c1-13(23)22(11-14-5-4-6-16(19)9-14)12-15-10-17(20)7-8-18(15)21(2)3/h4-10H,11-12,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.654 kcal/mol

Physical Properties
Molecular Weight: 315.392 g/mol	logS: -3.14355	SlogP: 3.5554	Reactive groups: 0

Topological Properties
Globularity: 0.183112	Sterimol/B1: 2.32424	Sterimol/B2: 3.76705	Sterimol/B3: 6.04274
Sterimol/B4: 6.85277	Sterimol/L: 14.1796

Surface and Volume Properties
Accessible surface: 558.904	Positive charged surface: 374.136	Negative charged surface: 184.768	Volume: 316.375
Hydrophobic surface: 463.137	Hydrophilic surface: 95.767

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