MMsINC Database Search


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MMsINC code: MMs01037797

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O(CC)c1ccc(NC(=O)N2CCN(CC2)c2nccnc2)cc1

InChI:

InChI=1/C17H21N5O2/c1-2-24-15-5-3-14(4-6-15)20-17(23)22-11-9-21(10-12-22)16-13-18-7-8-19-16/h3-8,13H,2,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.183 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -1.36536	SlogP: 2.2294	Reactive groups: 0

Topological Properties
Globularity: 0.0302668	Sterimol/B1: 2.87183	Sterimol/B2: 3.13801	Sterimol/B3: 4.49445
Sterimol/B4: 5.02914	Sterimol/L: 20.3764

Surface and Volume Properties
Accessible surface: 604.789	Positive charged surface: 470.968	Negative charged surface: 133.82	Volume: 313.875
Hydrophobic surface: 499.324	Hydrophilic surface: 105.465

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.