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MMsINC code: MMs02614055

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCCCn1ccnc1

InChI:

InChI=1/C17H19N5O/c1-23-16-5-3-14(4-6-16)15-11-20-17(21-12-15)19-7-2-9-22-10-8-18-13-22/h3-6,8,10-13H,2,7,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9656 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.65704	SlogP: 3.1173	Reactive groups: 0

Topological Properties
Globularity: 0.0155923	Sterimol/B1: 3.48395	Sterimol/B2: 3.50052	Sterimol/B3: 3.73279
Sterimol/B4: 4.45342	Sterimol/L: 21.9197

Surface and Volume Properties
Accessible surface: 601.031	Positive charged surface: 454.991	Negative charged surface: 134.098	Volume: 307.125
Hydrophobic surface: 498.51	Hydrophilic surface: 102.521

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.