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MMsINC code: MMs01062957

Type: Neutral
Formula: C₁₇H₂₆N₄O₂

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NCC(CN(CC)CC)C

InChI:

InChI=1/C17H26N4O2/c1-4-21(5-2)11-12(3)9-19-17(23)13-6-7-14-15(8-13)20-16(22)10-18-14/h6-8,12,18H,4-5,9-11H2,1-3H3,(H,19,23)(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4302 kcal/mol

Physical Properties
Molecular Weight: 318.421 g/mol	logS: -2.63425	SlogP: 1.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0417327	Sterimol/B1: 2.24619	Sterimol/B2: 2.85075	Sterimol/B3: 4.39093
Sterimol/B4: 6.24761	Sterimol/L: 18.6202

Surface and Volume Properties
Accessible surface: 603.546	Positive charged surface: 428.382	Negative charged surface: 175.165	Volume: 324.25
Hydrophobic surface: 393.579	Hydrophilic surface: 209.967

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01062958
CHEMDIV-ZINC06919916