MMsINC Database Search


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MMsINC code: MMs01207259

Type: Neutral
Formula: C₂₄H₂₉N₅O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(N2CCN(CC2)C(=O)NC(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C24H29N5O2/c1-24(2,3)27-23(30)29-15-13-28(14-16-29)22-19-7-5-6-8-20(19)25-21(26-22)17-9-11-18(31-4)12-10-17/h5-12H,13-16H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.229 kcal/mol

Physical Properties
Molecular Weight: 419.529 g/mol	logS: -6.1474	SlogP: 3.9355	Reactive groups: 0

Topological Properties
Globularity: 0.0559068	Sterimol/B1: 3.51479	Sterimol/B2: 4.12255	Sterimol/B3: 7.85972
Sterimol/B4: 8.15096	Sterimol/L: 17.227

Surface and Volume Properties
Accessible surface: 725.492	Positive charged surface: 511.502	Negative charged surface: 204.706	Volume: 415
Hydrophobic surface: 608.103	Hydrophilic surface: 117.389

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.