MMsINC Database Search


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MMsINC code: MMs00858593

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1nc(c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C21H22N4O2/c1-2-27-21(26)25-14-12-24(13-15-25)20-22-18-11-7-6-10-17(18)19(23-20)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.089 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.6782	SlogP: 3.5753	Reactive groups: 0

Topological Properties
Globularity: 0.0495146	Sterimol/B1: 2.3074	Sterimol/B2: 4.40816	Sterimol/B3: 5.38169
Sterimol/B4: 7.77563	Sterimol/L: 17.8828

Surface and Volume Properties
Accessible surface: 647.283	Positive charged surface: 435.921	Negative charged surface: 202.983	Volume: 352.75
Hydrophobic surface: 549.066	Hydrophilic surface: 98.217

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.