MMsINC Database Search


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MMsINC code: MMs00416321

Type: Neutral
Formula: C₂₁H₂₉N₅O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)C1CCN(CC1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C21H29N5O2/c1-15-13-19(25(2)3)24-21(23-15)26-11-9-17(10-12-26)20(27)22-14-16-5-7-18(28-4)8-6-16/h5-8,13,17H,9-12,14H2,1-4H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4279 kcal/mol

Physical Properties
Molecular Weight: 383.496 g/mol	logS: -3.66866	SlogP: 2.65882	Reactive groups: 0

Topological Properties
Globularity: 0.0507982	Sterimol/B1: 2.55626	Sterimol/B2: 2.77049	Sterimol/B3: 5.45171
Sterimol/B4: 7.97571	Sterimol/L: 20.3075

Surface and Volume Properties
Accessible surface: 707.214	Positive charged surface: 566.934	Negative charged surface: 140.279	Volume: 385.875
Hydrophobic surface: 623.406	Hydrophilic surface: 83.808

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.