MMsINC Database Search


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MMsINC code: MMs01853184

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)N(CC)CC)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-4-23(5-2)20(24)17-9-7-6-8-16(17)19-21-18(22-25-19)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3843 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -7.20605	SlogP: 4.19402	Reactive groups: 0

Topological Properties
Globularity: 0.0561873	Sterimol/B1: 2.2656	Sterimol/B2: 5.09538	Sterimol/B3: 5.86647
Sterimol/B4: 6.72436	Sterimol/L: 16.7474

Surface and Volume Properties
Accessible surface: 605.344	Positive charged surface: 364.616	Negative charged surface: 240.729	Volume: 334.625
Hydrophobic surface: 500.852	Hydrophilic surface: 104.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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.