MMsINC Database Search


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MMsINC code: MMs03396944

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1N1CC(CC1=O)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C20H21N3O2/c1-3-25-18-7-5-4-6-17(18)23-12-14(11-19(23)24)20-21-15-9-8-13(2)10-16(15)22-20/h4-10,14H,3,11-12H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9977 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.3187	SlogP: 3.79052	Reactive groups: 0

Topological Properties
Globularity: 0.0602574	Sterimol/B1: 2.05776	Sterimol/B2: 3.38981	Sterimol/B3: 4.3952
Sterimol/B4: 8.82426	Sterimol/L: 17.2884

Surface and Volume Properties
Accessible surface: 613.831	Positive charged surface: 390.591	Negative charged surface: 223.24	Volume: 330.125
Hydrophobic surface: 516.937	Hydrophilic surface: 96.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.