MMsINC Database Search


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MMsINC code: MMs01734612

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC)Nc1cc(ccc1)C)C

InChI:

InChI=1/C17H21N5O2/c1-5-9-22-13-14(20(3)17(24)21(4)15(13)23)19-16(22)18-12-8-6-7-11(2)10-12/h6-8,10H,5,9H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0227 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.91329	SlogP: 3.25332	Reactive groups: 0

Topological Properties
Globularity: 0.0712123	Sterimol/B1: 2.09768	Sterimol/B2: 2.93344	Sterimol/B3: 4.04875
Sterimol/B4: 10.3766	Sterimol/L: 14.7075

Surface and Volume Properties
Accessible surface: 572.635	Positive charged surface: 410.403	Negative charged surface: 162.231	Volume: 315.125
Hydrophobic surface: 458.641	Hydrophilic surface: 113.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.