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MMsINC code: MMs01142915

Type: Neutral
Formula: C₂₂H₃₁N₅O₂

SMILES:

O=C(N(CCC(=O)N(Cc1ccccc1)CCN(C)C)CCC)c1nccnc1

InChI:

InChI=1/C22H31N5O2/c1-4-13-26(22(29)20-17-23-11-12-24-20)14-10-21(28)27(16-15-25(2)3)18-19-8-6-5-7-9-19/h5-9,11-12,17H,4,10,13-16,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.46 kcal/mol

Physical Properties
Molecular Weight: 397.523 g/mol	logS: -1.20493	SlogP: 2.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0872196	Sterimol/B1: 2.40101	Sterimol/B2: 3.29526	Sterimol/B3: 5.21724
Sterimol/B4: 10.053	Sterimol/L: 17.1909

Surface and Volume Properties
Accessible surface: 712.919	Positive charged surface: 549.277	Negative charged surface: 163.642	Volume: 409.875
Hydrophobic surface: 611.375	Hydrophilic surface: 101.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01142916
COMGENEX-ZINC04507054