MMsINC Database Search


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MMsINC code: MMs01181953

Type: Neutral
Formula: C₂₆H₂₆N₄O

SMILES:

O=C(N(Cc1cc(ccc1)-c1ccccc1)Cc1nccn1C)CCc1cccnc1

InChI:

InChI=1/C26H26N4O/c1-29-16-15-28-25(29)20-30(26(31)13-12-21-8-6-14-27-18-21)19-22-7-5-11-24(17-22)23-9-3-2-4-10-23/h2-11,14-18H,12-13,19-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.805 kcal/mol

Physical Properties
Molecular Weight: 410.521 g/mol	logS: -4.4025	SlogP: 5.53567	Reactive groups: 0

Topological Properties
Globularity: 0.124321	Sterimol/B1: 3.62722	Sterimol/B2: 5.01607	Sterimol/B3: 5.23983
Sterimol/B4: 7.22256	Sterimol/L: 18.25

Surface and Volume Properties
Accessible surface: 710.26	Positive charged surface: 461.474	Negative charged surface: 238.341	Volume: 419.75
Hydrophobic surface: 627.965	Hydrophilic surface: 82.295

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.