MMsINC Database Search


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MMsINC code: MMs00680088

Type: Neutral
Formula: C₂₆H₂₆N₄O

SMILES:

O=C(N(CC)CC)c1ccc(cc1)-c1nnc(Nc2cc(ccc2)C)c2c1cccc2

InChI:

InChI=1/C26H26N4O/c1-4-30(5-2)26(31)20-15-13-19(14-16-20)24-22-11-6-7-12-23(22)25(29-28-24)27-21-10-8-9-18(3)17-21/h6-17H,4-5H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.07 kcal/mol

Physical Properties
Molecular Weight: 410.521 g/mol	logS: -7.49268	SlogP: 5.83082	Reactive groups: 0

Topological Properties
Globularity: 0.0449964	Sterimol/B1: 3.47723	Sterimol/B2: 3.56956	Sterimol/B3: 3.99783
Sterimol/B4: 9.25381	Sterimol/L: 19.7356

Surface and Volume Properties
Accessible surface: 714.437	Positive charged surface: 419.76	Negative charged surface: 281.403	Volume: 411.125
Hydrophobic surface: 600.652	Hydrophilic surface: 113.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.