MMsINC Database Search


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MMsINC code: MMs03463340

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N(CCN(C)c1ncccc1NC(C)C)C

InChI:

InChI=1/C22H29N5O2/c1-15(2)24-19-7-6-10-23-21(19)26(3)11-12-27(4)22(28)20-14-16-13-17(29-5)8-9-18(16)25-20/h6-10,13-15,24-25H,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.573 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -3.14397	SlogP: 3.6002	Reactive groups: 0

Topological Properties
Globularity: 0.0604107	Sterimol/B1: 2.36743	Sterimol/B2: 2.79853	Sterimol/B3: 6.05037
Sterimol/B4: 8.08645	Sterimol/L: 20.8579

Surface and Volume Properties
Accessible surface: 713.287	Positive charged surface: 529.3	Negative charged surface: 179.132	Volume: 397.25
Hydrophobic surface: 610.041	Hydrophilic surface: 103.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.