MMsINC Database Search


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MMsINC code: MMs01924209

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

o1c2c(nc(nc2NC(CC)C)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H19N3O/c1-3-13(2)21-20-18-17(15-11-7-8-12-16(15)24-18)22-19(23-20)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2521 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -7.19812	SlogP: 5.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0748526	Sterimol/B1: 2.07068	Sterimol/B2: 2.46999	Sterimol/B3: 5.53526
Sterimol/B4: 11.2326	Sterimol/L: 14.2548

Surface and Volume Properties
Accessible surface: 591.735	Positive charged surface: 358.439	Negative charged surface: 222.232	Volume: 317.75
Hydrophobic surface: 503.604	Hydrophilic surface: 88.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.