MMsINC Database Search


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MMsINC code: MMs00367430

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1C)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H26N4O/c1-16-14-20(17-8-6-5-7-9-17)27-22(24-15-25-27)26(16)21(28)18-10-12-19(13-11-18)23(2,3)4/h5-13,15-16,20H,14H2,1-4H3/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.38 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -6.80843	SlogP: 4.6995	Reactive groups: 0

Topological Properties
Globularity: 0.10567	Sterimol/B1: 2.04416	Sterimol/B2: 4.72155	Sterimol/B3: 5.22988
Sterimol/B4: 6.80043	Sterimol/L: 17.668

Surface and Volume Properties
Accessible surface: 641.183	Positive charged surface: 399.951	Negative charged surface: 241.232	Volume: 377.625
Hydrophobic surface: 480.348	Hydrophilic surface: 160.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.