MMsINC Database Search


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MMsINC code: MMs00405071

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

OC(CNc1ccc(NC(=O)C)cc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C19H21N3O2/c1-14(23)21-17-8-6-16(7-9-17)20-12-18(24)13-22-11-10-15-4-2-3-5-19(15)22/h2-11,18,20,24H,12-13H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1166 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.1665	SlogP: 3.3391	Reactive groups: 0

Topological Properties
Globularity: 0.0403546	Sterimol/B1: 3.77473	Sterimol/B2: 3.85842	Sterimol/B3: 4.69943
Sterimol/B4: 4.81546	Sterimol/L: 20.0506

Surface and Volume Properties
Accessible surface: 607.233	Positive charged surface: 369.353	Negative charged surface: 232.83	Volume: 323.375
Hydrophobic surface: 490.678	Hydrophilic surface: 116.555

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