MMsINC Database Search


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MMsINC code: MMs02612035

Type: Neutral
Formula: C₂₂H₂₇N₅O₃

SMILES:

O(C(=O)C1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1cccnc1)C)CC

InChI:

InChI=1/C22H27N5O3/c1-3-30-22(29)16-6-10-26(11-7-16)20-18-14-27(12-8-19(18)24-15(2)25-20)21(28)17-5-4-9-23-13-17/h4-5,9,13,16H,3,6-8,10-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.59 kcal/mol

Physical Properties
Molecular Weight: 409.49 g/mol	logS: -2.44963	SlogP: 2.42439	Reactive groups: 0

Topological Properties
Globularity: 0.101144	Sterimol/B1: 3.2684	Sterimol/B2: 4.53179	Sterimol/B3: 6.59287
Sterimol/B4: 7.11374	Sterimol/L: 16.8722

Surface and Volume Properties
Accessible surface: 683.704	Positive charged surface: 513.296	Negative charged surface: 170.408	Volume: 391.875
Hydrophobic surface: 555.199	Hydrophilic surface: 128.505

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: no related molecules available.