MMsINC Database Search


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MMsINC code: MMs00132945

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CC(C(=O)Nc1nc(ccc1)C)C#N

InChI:

InChI=1/C18H19N3O3/c1-12-5-4-6-17(20-12)21-18(22)14(11-19)9-13-7-8-15(23-2)16(10-13)24-3/h4-8,10,14H,9H2,1-3H3,(H,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7599 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.01746	SlogP: 2.72817	Reactive groups: 0

Topological Properties
Globularity: 0.0718705	Sterimol/B1: 2.23506	Sterimol/B2: 4.69618	Sterimol/B3: 5.61513
Sterimol/B4: 6.17508	Sterimol/L: 18.4121

Surface and Volume Properties
Accessible surface: 607.458	Positive charged surface: 419.209	Negative charged surface: 188.249	Volume: 315.875
Hydrophobic surface: 483.619	Hydrophilic surface: 123.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.