MMsINC Database Search


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MMsINC code: MMs00998987

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CC)c1cc(ccc1O)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H21N3O2/c1-3-24-18-11-14(9-10-17(18)23)12-20-19-21-13-16(22(19)2)15-7-5-4-6-8-15/h4-11,13,23H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5579 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.46003	SlogP: 4.4291	Reactive groups: 0

Topological Properties
Globularity: 0.0746638	Sterimol/B1: 2.45511	Sterimol/B2: 3.79132	Sterimol/B3: 4.57544
Sterimol/B4: 8.23521	Sterimol/L: 18.1378

Surface and Volume Properties
Accessible surface: 618.236	Positive charged surface: 428.025	Negative charged surface: 190.21	Volume: 323.25
Hydrophobic surface: 500.179	Hydrophilic surface: 118.057

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.