MMsINC Database Search


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MMsINC code: MMs01173112

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H29N5O2/c1-15-8-11-26(12-9-15)21-17-14-27(13-10-18(17)23-16(2)24-21)22(28)25-19-6-4-5-7-20(19)29-3/h4-7,15H,8-14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2788 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -3.88046	SlogP: 3.88649	Reactive groups: 0

Topological Properties
Globularity: 0.0850141	Sterimol/B1: 2.57031	Sterimol/B2: 3.29379	Sterimol/B3: 5.20403
Sterimol/B4: 9.97448	Sterimol/L: 16.307

Surface and Volume Properties
Accessible surface: 678.249	Positive charged surface: 518.135	Negative charged surface: 160.114	Volume: 391
Hydrophobic surface: 592.503	Hydrophilic surface: 85.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.