MMsINC Database Search


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MMsINC code: MMs00428310

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(NC(=O)CCc2[nH]c3c(n2)cc(cc3)C)ccc1

InChI:

InChI=1/C18H19N3O2/c1-12-6-7-15-16(10-12)21-17(20-15)8-9-18(22)19-13-4-3-5-14(11-13)23-2/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0119 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.07408	SlogP: 3.45119	Reactive groups: 0

Topological Properties
Globularity: 0.0116609	Sterimol/B1: 2.4765	Sterimol/B2: 2.85517	Sterimol/B3: 3.04826
Sterimol/B4: 5.91183	Sterimol/L: 20.1665

Surface and Volume Properties
Accessible surface: 598.842	Positive charged surface: 406.763	Negative charged surface: 192.08	Volume: 301.75
Hydrophobic surface: 501.797	Hydrophilic surface: 97.045

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.