MMsINC Database Search


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MMsINC code: MMs01142582

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1Cc2c(nc(nc2N2CCCCC2)C)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.692 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.36524	SlogP: 3.64049	Reactive groups: 0

Topological Properties
Globularity: 0.0854656	Sterimol/B1: 2.57089	Sterimol/B2: 3.76689	Sterimol/B3: 5.18394
Sterimol/B4: 8.67224	Sterimol/L: 16.5518

Surface and Volume Properties
Accessible surface: 660.411	Positive charged surface: 506.238	Negative charged surface: 154.172	Volume: 371.75
Hydrophobic surface: 593.67	Hydrophilic surface: 66.741

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.