MMsINC Database Search


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MMsINC code: MMs01155007

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(Nc1ccc(cc1)CC)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H27N5O/c1-4-17-10-12-19(13-11-17)25-24(30)29-15-14-21-20(16-29)23(28(2)3)27-22(26-21)18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.363 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -6.24322	SlogP: 4.62854	Reactive groups: 0

Topological Properties
Globularity: 0.0521566	Sterimol/B1: 3.27146	Sterimol/B2: 4.96289	Sterimol/B3: 5.60531
Sterimol/B4: 5.94954	Sterimol/L: 21.609

Surface and Volume Properties
Accessible surface: 714.469	Positive charged surface: 501.64	Negative charged surface: 206.809	Volume: 403.625
Hydrophobic surface: 639.453	Hydrophilic surface: 75.016

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.