MMsINC Database Search


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MMsINC code: MMs02763639

Type: Neutral
Formula: C₂₆H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc(nc2c1cccc2C)-c1ccncc1

InChI:

InChI=1/C26H24N4O/c1-19-6-5-9-22-23(18-24(28-25(19)22)20-10-12-27-13-11-20)26(31)30-16-14-29(15-17-30)21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.079 kcal/mol

Physical Properties
Molecular Weight: 408.505 g/mol	logS: -5.18166	SlogP: 4.56762	Reactive groups: 0

Topological Properties
Globularity: 0.128604	Sterimol/B1: 2.57762	Sterimol/B2: 4.25153	Sterimol/B3: 6.28242
Sterimol/B4: 9.12804	Sterimol/L: 16.726

Surface and Volume Properties
Accessible surface: 682.292	Positive charged surface: 439.885	Negative charged surface: 233.248	Volume: 402.375
Hydrophobic surface: 610.52	Hydrophilic surface: 71.772

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: 0

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Ions/Tautomers related molecules: no related molecules available.