MMsINC Database Search


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MMsINC code: MMs01724367

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)c1cc(nc2n(ncc12)C(C)C)C1CC1

InChI:

InChI=1/C24H26N4O/c1-16(2)28-23-21(15-25-28)20(14-22(26-23)19-8-9-19)24(29)27-12-10-18(11-13-27)17-6-4-3-5-7-17/h3-7,10,14-16,19H,8-9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2139 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -5.16405	SlogP: 4.9146	Reactive groups: 0

Topological Properties
Globularity: 0.146999	Sterimol/B1: 2.20625	Sterimol/B2: 2.44197	Sterimol/B3: 6.87452
Sterimol/B4: 9.40835	Sterimol/L: 17.7327

Surface and Volume Properties
Accessible surface: 688.583	Positive charged surface: 458.689	Negative charged surface: 225.329	Volume: 392.75
Hydrophobic surface: 550.122	Hydrophilic surface: 138.461

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.