MMsINC Database Search


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MMsINC code: MMs03084028

Type: Neutral
Formula: C₁₉H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(CCCC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20FN3O/c1-2-3-6-17(18-21-15-7-4-5-8-16(15)22-18)23-19(24)13-9-11-14(20)12-10-13/h4-5,7-12,17H,2-3,6H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.467 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -5.40483	SlogP: 4.4588	Reactive groups: 0

Topological Properties
Globularity: 0.101121	Sterimol/B1: 2.3638	Sterimol/B2: 3.59336	Sterimol/B3: 4.22826
Sterimol/B4: 10.3597	Sterimol/L: 15.8472

Surface and Volume Properties
Accessible surface: 607.207	Positive charged surface: 363.983	Negative charged surface: 243.224	Volume: 316.75
Hydrophobic surface: 517.694	Hydrophilic surface: 89.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.