MMsINC Database Search


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MMsINC code: MMs01181222

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O=C1NCCN1CCN(C(=O)c1cccnc1)Cc1n(c2c(c1)cccc2)C

InChI:

InChI=1/C21H23N5O2/c1-24-18(13-16-5-2-3-7-19(16)24)15-26(12-11-25-10-9-23-21(25)28)20(27)17-6-4-8-22-14-17/h2-8,13-14H,9-12,15H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.545 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -2.32825	SlogP: 2.8665	Reactive groups: 0

Topological Properties
Globularity: 0.165363	Sterimol/B1: 2.66946	Sterimol/B2: 5.61997	Sterimol/B3: 5.71576
Sterimol/B4: 7.53752	Sterimol/L: 15.6384

Surface and Volume Properties
Accessible surface: 614.502	Positive charged surface: 419.47	Negative charged surface: 189.82	Volume: 359.5
Hydrophobic surface: 492.243	Hydrophilic surface: 122.259

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.