MMsINC Database Search


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MMsINC code: MMs00130834

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)NCCc1ccccc1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6793 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.74386	SlogP: 2.65539	Reactive groups: 1

Topological Properties
Globularity: 0.0335801	Sterimol/B1: 2.28699	Sterimol/B2: 2.95282	Sterimol/B3: 4.36952
Sterimol/B4: 7.98577	Sterimol/L: 19.3106

Surface and Volume Properties
Accessible surface: 618.905	Positive charged surface: 392.449	Negative charged surface: 226.456	Volume: 334.5
Hydrophobic surface: 510.311	Hydrophilic surface: 108.594

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.