MMsINC Database Search


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MMsINC code: MMs01270673

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC1(CC)CC

InChI:

InChI=1/C19H21N3O3/c1-3-19(4-2)17(24)22(18(25)21-19)12-16(23)20-15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,3-4,12H2,1-2H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7115 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.96676	SlogP: 2.8889	Reactive groups: 0

Topological Properties
Globularity: 0.0652885	Sterimol/B1: 2.77208	Sterimol/B2: 3.84159	Sterimol/B3: 4.336
Sterimol/B4: 6.73166	Sterimol/L: 16.3235

Surface and Volume Properties
Accessible surface: 578.71	Positive charged surface: 343.338	Negative charged surface: 223.41	Volume: 325.375
Hydrophobic surface: 439.187	Hydrophilic surface: 139.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.