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MMsINC code: MMs00969908

Type: Neutral
Formula: C₂₃H₃₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCCC)CN1CCc2c(C1)cccc2)C

InChI:

InChI=1/C23H31N5O2/c1-4-5-6-9-13-28-19(16-27-14-12-17-10-7-8-11-18(17)15-27)24-21-20(28)22(29)26(3)23(30)25(21)2/h7-8,10-11H,4-6,9,12-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5986 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -4.41801	SlogP: 4.46267	Reactive groups: 0

Topological Properties
Globularity: 0.098177	Sterimol/B1: 2.91527	Sterimol/B2: 3.66813	Sterimol/B3: 4.45328
Sterimol/B4: 10.7837	Sterimol/L: 17.8141

Surface and Volume Properties
Accessible surface: 724.066	Positive charged surface: 553.807	Negative charged surface: 170.259	Volume: 412.25
Hydrophobic surface: 611.989	Hydrophilic surface: 112.077

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

MMs00969909
CHEMDIV-ZINC04930564