MMsINC Database Search


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MMsINC code: MMs03246808

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(CCc1ccc(cc1)C(C)(C)C)c1ncnc2ncccc12

InChI:

InChI=1/C19H21N3O/c1-19(2,3)15-8-6-14(7-9-15)10-12-23-18-16-5-4-11-20-17(16)21-13-22-18/h4-9,11,13H,10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4342 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -6.32393	SlogP: 3.94377	Reactive groups: 0

Topological Properties
Globularity: 0.048009	Sterimol/B1: 2.89587	Sterimol/B2: 2.95089	Sterimol/B3: 4.33977
Sterimol/B4: 6.08207	Sterimol/L: 18.7303

Surface and Volume Properties
Accessible surface: 591.695	Positive charged surface: 402.774	Negative charged surface: 184.001	Volume: 316.625
Hydrophobic surface: 440.77	Hydrophilic surface: 150.925

Pharmacophoric Properties
Hydrogen bond donors: 0	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.