MMsINC Database Search


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MMsINC code: MMs00994549

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1cc(cc(c1)C)C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-13-9-14(2)11-16(10-13)23-20(25)19(24)21-8-7-15-12-22-18-6-4-3-5-17(15)18/h3-6,9-12,22H,7-8H2,1-2H3,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7284 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.82665	SlogP: 3.08211	Reactive groups: 0

Topological Properties
Globularity: 0.0409166	Sterimol/B1: 2.52227	Sterimol/B2: 2.76975	Sterimol/B3: 4.57807
Sterimol/B4: 6.54572	Sterimol/L: 19.8929

Surface and Volume Properties
Accessible surface: 635.956	Positive charged surface: 391.447	Negative charged surface: 239.869	Volume: 333.25
Hydrophobic surface: 492.011	Hydrophilic surface: 143.945

Pharmacophoric Properties
Hydrogen bond donors: 3	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.