MMsINC Database Search


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MMsINC code: MMs01026794

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O1CCN(c2c1cccc2)C(=O)CCC(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H23N5O3/c26-18(23-10-12-24(13-11-23)20-21-8-3-9-22-20)6-7-19(27)25-14-15-28-17-5-2-1-4-16(17)25/h1-5,8-9H,6-7,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.931 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -2.88581	SlogP: 1.331	Reactive groups: 0

Topological Properties
Globularity: 0.0382653	Sterimol/B1: 2.50922	Sterimol/B2: 3.49046	Sterimol/B3: 3.97367
Sterimol/B4: 7.22152	Sterimol/L: 20.2387

Surface and Volume Properties
Accessible surface: 649.655	Positive charged surface: 503.91	Negative charged surface: 145.745	Volume: 360.125
Hydrophobic surface: 554.618	Hydrophilic surface: 95.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.