MMsINC Database Search


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MMsINC code: MMs02700885

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

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

InChI:

InChI=1/C20H19N3O2/c1-2-14(12-24)21-20-18-17(15-10-6-7-11-16(15)25-18)22-19(23-20)13-8-4-3-5-9-13/h3-11,14,24H,2,12H2,1H3,(H,21,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5105 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -6.66837	SlogP: 4.2258	Reactive groups: 0

Topological Properties
Globularity: 0.0618201	Sterimol/B1: 2.48685	Sterimol/B2: 5.13518	Sterimol/B3: 5.99588
Sterimol/B4: 8.39038	Sterimol/L: 14.5586

Surface and Volume Properties
Accessible surface: 585.845	Positive charged surface: 371.918	Negative charged surface: 202.713	Volume: 321.875
Hydrophobic surface: 476.488	Hydrophilic surface: 109.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.