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MMsINC code: MMs01058923

Type: Neutral
Formula: C₂₅H₃₁N₅O

SMILES:

O=C(N1CCN(CC1)C1CCCCC1)c1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C25H31N5O/c1-2-23-27-22-9-6-14-26-24(22)30(23)21-12-10-19(11-13-21)25(31)29-17-15-28(16-18-29)20-7-4-3-5-8-20/h6,9-14,20H,2-5,7-8,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.014 kcal/mol

Physical Properties
Molecular Weight: 417.557 g/mol	logS: -5.25344	SlogP: 4.07337	Reactive groups: 0

Topological Properties
Globularity: 0.0701139	Sterimol/B1: 2.1272	Sterimol/B2: 4.00615	Sterimol/B3: 4.24047
Sterimol/B4: 8.69183	Sterimol/L: 19.3372

Surface and Volume Properties
Accessible surface: 719.558	Positive charged surface: 533.926	Negative charged surface: 185.632	Volume: 419.375
Hydrophobic surface: 629.731	Hydrophilic surface: 89.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules

MMs01058924
CHEMDIV-ZINC06900733