MMsINC Database Search


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MMsINC code: MMs01660631

Type: Neutral
Formula: C₂₂H₂₉N₅O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)N(c2ncn(c12)CCCC)CCC

InChI:

InChI=1/C22H29N5O3/c1-4-7-13-25-15-23-20-19(25)21(29)27(22(30)26(20)12-5-2)14-18(28)24-17-10-8-16(6-3)9-11-17/h8-11,15H,4-7,12-14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9867 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -5.24708	SlogP: 3.94287	Reactive groups: 0

Topological Properties
Globularity: 0.0761291	Sterimol/B1: 2.5726	Sterimol/B2: 3.12547	Sterimol/B3: 5.05168
Sterimol/B4: 12.5037	Sterimol/L: 18.829

Surface and Volume Properties
Accessible surface: 743.955	Positive charged surface: 530.844	Negative charged surface: 213.11	Volume: 408.625
Hydrophobic surface: 565.873	Hydrophilic surface: 178.082

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.