MMsINC Database Search


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MMsINC code: MMs02814302

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(CCCCOc1ccc(cc1)C=1NCCN=1)c1ccc(cc1)C=1NCCN=1

InChI:

InChI=1/C22H26N4O2/c1(15-27-19-7-3-17(4-8-19)21-23-11-12-24-21)2-16-28-20-9-5-18(6-10-20)22-25-13-14-26-22/h3-10H,1-2,11-16H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.231 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.463	SlogP: 2.6242	Reactive groups: 0

Topological Properties
Globularity: 0.00480838	Sterimol/B1: 2.38394	Sterimol/B2: 2.38461	Sterimol/B3: 2.78008
Sterimol/B4: 6.20975	Sterimol/L: 25.176

Surface and Volume Properties
Accessible surface: 720.011	Positive charged surface: 541.081	Negative charged surface: 178.929	Volume: 380.875
Hydrophobic surface: 597.889	Hydrophilic surface: 122.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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.