MMsINC Database Search


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MMsINC code: MMs02815281

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)CCc1ncccc1)-c1ncccc1)CC

InChI:

InChI=1/C22H20N4O2/c1-2-28-22(27)16-9-10-20-19(15-16)25-21(18-8-4-6-13-24-18)26(20)14-11-17-7-3-5-12-23-17/h3-10,12-13,15H,2,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0251 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.528	SlogP: 4.17907	Reactive groups: 0

Topological Properties
Globularity: 0.0198032	Sterimol/B1: 2.62725	Sterimol/B2: 3.06958	Sterimol/B3: 5.44704
Sterimol/B4: 8.47123	Sterimol/L: 17.9424

Surface and Volume Properties
Accessible surface: 659.494	Positive charged surface: 434.495	Negative charged surface: 224.999	Volume: 361.625
Hydrophobic surface: 571.214	Hydrophilic surface: 88.28

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.