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MMsINC code: MMs01173529

Type: Neutral
Formula: C₂₂H₃₀N₆O₂

SMILES:

O(C)c1ccccc1NC(=O)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1

InChI:

InChI=1/C22H30N6O2/c1-4-26-11-13-27(14-12-26)21-17-15-28(10-9-18(17)23-16(2)24-21)22(29)25-19-7-5-6-8-20(19)30-3/h5-8H,4,9-15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.044 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -2.98503	SlogP: 2.79209	Reactive groups: 0

Topological Properties
Globularity: 0.0870351	Sterimol/B1: 2.55721	Sterimol/B2: 3.16457	Sterimol/B3: 4.50244
Sterimol/B4: 11.2911	Sterimol/L: 15.5684

Surface and Volume Properties
Accessible surface: 709.031	Positive charged surface: 553.913	Negative charged surface: 155.118	Volume: 405
Hydrophobic surface: 617.935	Hydrophilic surface: 91.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01173530
COMGENEX-ZINC05091076