MMsINC Database Search


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MMsINC code: MMs00913350

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NCCCC)C

InChI:

InChI=1/C20H21N3O2/c1-3-4-13-21-19(24)15-11-9-14(10-12-15)18-16-7-5-6-8-17(16)20(25)23(2)22-18/h5-12H,3-4,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8269 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.04369	SlogP: 3.0545	Reactive groups: 0

Topological Properties
Globularity: 0.023637	Sterimol/B1: 2.54893	Sterimol/B2: 3.79916	Sterimol/B3: 4.64046
Sterimol/B4: 5.8819	Sterimol/L: 19.2842

Surface and Volume Properties
Accessible surface: 624.599	Positive charged surface: 415.543	Negative charged surface: 209.056	Volume: 332.375
Hydrophobic surface: 507.558	Hydrophilic surface: 117.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.