MMsINC Database Search


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MMsINC code: MMs00831093

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2518 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.46951	SlogP: 4.4223	Reactive groups: 0

Topological Properties
Globularity: 0.0243268	Sterimol/B1: 2.31455	Sterimol/B2: 3.05817	Sterimol/B3: 3.51948
Sterimol/B4: 6.65583	Sterimol/L: 19.2632

Surface and Volume Properties
Accessible surface: 597.99	Positive charged surface: 371.472	Negative charged surface: 226.518	Volume: 313.5
Hydrophobic surface: 501.23	Hydrophilic surface: 96.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.