MMsINC Database Search


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MMsINC code: MMs01150311

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C21H27N5O2/c1-3-16-4-6-17(7-5-16)24-21(27)26-9-8-19-18(14-26)20(23-15(2)22-19)25-10-12-28-13-11-25/h4-7H,3,8-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.735 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.84133	SlogP: 3.04056	Reactive groups: 0

Topological Properties
Globularity: 0.0594169	Sterimol/B1: 3.70705	Sterimol/B2: 3.85741	Sterimol/B3: 4.27913
Sterimol/B4: 6.54872	Sterimol/L: 18.2825

Surface and Volume Properties
Accessible surface: 676.653	Positive charged surface: 509.442	Negative charged surface: 167.211	Volume: 373.375
Hydrophobic surface: 573.816	Hydrophilic surface: 102.837

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.