MMsINC Database Search


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MMsINC code: MMs00907321

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(NCCN1CCCCCC1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C23H26N4O/c28-23(25-13-16-27-14-5-1-2-6-15-27)20-17-22(18-9-11-24-12-10-18)26-21-8-4-3-7-19(20)21/h3-4,7-12,17H,1-2,5-6,13-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.551 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.1104	SlogP: 3.9026	Reactive groups: 0

Topological Properties
Globularity: 0.020062	Sterimol/B1: 2.52294	Sterimol/B2: 3.18585	Sterimol/B3: 3.42254
Sterimol/B4: 10.9947	Sterimol/L: 18.1204

Surface and Volume Properties
Accessible surface: 667.297	Positive charged surface: 467.471	Negative charged surface: 188.754	Volume: 374.75
Hydrophobic surface: 599.188	Hydrophilic surface: 68.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00907322
CHEMDIV-ZINC03044586