MMsINC Database Search


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MMsINC code: MMs01013012

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1)CCC(=O)n1ncc2c1cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.159 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -3.17697	SlogP: 2.50892	Reactive groups: 0

Topological Properties
Globularity: 0.0296621	Sterimol/B1: 3.07582	Sterimol/B2: 4.01055	Sterimol/B3: 4.638
Sterimol/B4: 5.46867	Sterimol/L: 21.2933

Surface and Volume Properties
Accessible surface: 660.02	Positive charged surface: 462.219	Negative charged surface: 192.513	Volume: 366.375
Hydrophobic surface: 567.38	Hydrophilic surface: 92.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.