MMsINC Database Search


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MMsINC code: MMs01147299

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(Nc1cc(ccc1)CC)N1Cc2c(nc(nc2N2CCCCC2)C)CC1

InChI:

InChI=1/C22H29N5O/c1-3-17-8-7-9-18(14-17)25-22(28)27-13-10-20-19(15-27)21(24-16(2)23-20)26-11-5-4-6-12-26/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9978 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.304	SlogP: 4.19426	Reactive groups: 0

Topological Properties
Globularity: 0.06842	Sterimol/B1: 2.25541	Sterimol/B2: 5.45883	Sterimol/B3: 5.64718
Sterimol/B4: 6.04935	Sterimol/L: 17.8333

Surface and Volume Properties
Accessible surface: 683.911	Positive charged surface: 505.635	Negative charged surface: 178.276	Volume: 384
Hydrophobic surface: 592.775	Hydrophilic surface: 91.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.