MMsINC Database Search


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MMsINC code: MMs00206270

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

Oc1cc(ccc1O)-c1nc2n(C=CC(=C2)C)c1NC1CCCC1

InChI:

InChI=1/C19H21N3O2/c1-12-8-9-22-17(10-12)21-18(13-6-7-15(23)16(24)11-13)19(22)20-14-4-2-3-5-14/h6-11,14,20,23-24H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.954 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.68104	SlogP: 4.2034	Reactive groups: 0

Topological Properties
Globularity: 0.0651237	Sterimol/B1: 2.13283	Sterimol/B2: 3.15231	Sterimol/B3: 3.54472
Sterimol/B4: 10.2891	Sterimol/L: 14.9367

Surface and Volume Properties
Accessible surface: 570.965	Positive charged surface: 372.188	Negative charged surface: 198.777	Volume: 313.625
Hydrophobic surface: 452.421	Hydrophilic surface: 118.544

Pharmacophoric Properties
Hydrogen bond donors: 3	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.